N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane

C63H80FN11O5 — CID 176581208

IUPACN-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane
SMILESCCC.CCc1cccc(-c2cnc(C)c(NC3CC3)c2)c1.CCc1n[nH]c(=O)c2ccccc12.O=CN1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.[H][H]
InChIInChI=1S/C33H40FN7O4.C17H20N2.C10H10N2O.C3H8.H2/c34-29-6-5-25(20-30-26-3-1-2-4-27(26)32(44)36-35-30)19-28(29)33(45)41-17-15-40(16-18-41)31(43)22-38-13-11-37(12-14-38)21-24-7-9-39(23-42)10-8-24;1-3-13-5-4-6-14(9-13)15-10-17(12(2)18-11-15)19-16-7-8-16;1-2-9-7-5-3-4-6-8(7)10(13)12-11-9;1-3-2;/h1-6,19,23-24H,7-18,20-22H2,(H,36,44);4-6,9-11,16,19H,3,7-8H2,1-2H3;3-6H,2H2,1H3,(H,12,13);3H2,1-2H3;1H
InChIKeyPQRQOKVYJFCQIE-UHFFFAOYSA-N
MW1090.40 g/mol
LogP8.76
Rot. Bonds13

About N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane

N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane (PubChem CID 176581208) has the molecular formula C63H80FN11O5 and a molecular weight of 1090.40 g/mol. Its IUPAC name is N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane.

Molecular Properties

Compound NameN-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane
PubChem CID176581208
Molecular FormulaC63H80FN11O5
Molecular Weight1090.40 g/mol
Exact Mass1089.63
IUPAC NameN-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane
SMILESCCC.CCc1cccc(-c2cnc(C)c(NC3CC3)c2)c1.CCc1n[nH]c(=O)c2ccccc12.O=CN1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.[H][H]
InChIInChI=1S/C33H40FN7O4.C17H20N2.C10H10N2O.C3H8.H2/c34-29-6-5-25(20-30-26-3-1-2-4-27(26)32(44)36-35-30)19-28(29)33(45)41-17-15-40(16-18-41)31(43)22-38-13-11-37(12-14-38)21-24-7-9-39(23-42)10-8-24;1-3-13-5-4-6-14(9-13)15-10-17(12(2)18-11-15)19-16-7-8-16;1-2-9-7-5-3-4-6-8(7)10(13)12-11-9;1-3-2;/h1-6,19,23-24H,7-18,20-22H2,(H,36,44);4-6,9-11,16,19H,3,7-8H2,1-2H3;3-6H,2H2,1H3,(H,12,13);3H2,1-2H3;1H
InChIKeyPQRQOKVYJFCQIE-UHFFFAOYSA-N
XLogP8.76
TPSA183.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.40
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]acetamide
CID 177118826
N-[5-(3-ethylphenyl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]acetamide;propane
CID 176582603
4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580077
ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580676
4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
CID 176581316
4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176579922
4-[[3-[4-[2-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580040
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane
CID 176579499
tert-butyl N-[1-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclopropyl]carbamate
CID 177119195
tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176579725

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane?
The IUPAC name of N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane (CID 176581208) is N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane.
What is the SMILES notation for N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane?
The canonical SMILES for N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane is CCC.CCc1cccc(-c2cnc(C)c(NC3CC3)c2)c1.CCc1n[nH]c(=O)c2ccccc12.O=CN1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.[H][H].
What is the InChIKey of N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane?
The InChIKey is PQRQOKVYJFCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O4.C17H20N2.C10H10N2O.C3H8.H2/c34-29-6-5-25(20-30-26-3-1-2-4-27(26)32(44)36-35-30)19-28(29)33(45)41-17-15-40(16-18-41)31(43)22-38-13-11-37(12-14-38)21-24-7-9-39(23-42)10-8-24;1-3-13-5-4-6-14(9-13)15-10-17(12(2)18-11-15)19-16-7-8-16;1-2-9-7-5-3-4-6-8(7)10(13)12-11-9;1-3-2;/h1-6,19,23-24H,7-18,20-22H2,(H,36,44);4-6,9-11,16,19H,3,7-8H2,1-2H3;3-6H,2H2,1H3,(H,12,13);3H2,1-2H3;1H.
What are the key properties of N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane?
N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane has a molecular weight of 1090.40 g/mol, XLogP of 8.76, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane is sourced from PubChem (CID 176581208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).