N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide

C24H29N5O4 — CID 58720800

IUPACN-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide
SMILESCc1ccc(C)n1-c1ccc(C(O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CCCC3)cn1
InChIInChI=1S/C24H29N5O4/c1-15-7-8-16(2)29(15)21-10-9-17(13-25-21)20(30)14-26-22(31)11-12-28-19-6-4-3-5-18(19)23(32)27-24(28)33/h7-10,13,20,30H,3-6,11-12,14H2,1-2H3,(H,26,31)(H,27,32,33)
InChIKeyLRYYQQUXBLDCHP-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.46
Rot. Bonds7

About N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide

N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide (PubChem CID 58720800) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide
PubChem CID58720800
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide
SMILESCc1ccc(C)n1-c1ccc(C(O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CCCC3)cn1
InChIInChI=1S/C24H29N5O4/c1-15-7-8-16(2)29(15)21-10-9-17(13-25-21)20(30)14-26-22(31)11-12-28-19-6-4-3-5-18(19)23(32)27-24(28)33/h7-10,13,20,30H,3-6,11-12,14H2,1-2H3,(H,26,31)(H,27,32,33)
InChIKeyLRYYQQUXBLDCHP-UHFFFAOYSA-N
XLogP1.46
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]propanamide
CID 58720685
3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid
CID 69382632
4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid
CID 69114749
methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 69221688
N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69222896
4-[[[2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid
CID 58651441
3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide
CID 59713496
2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 69222161
N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 22051248
ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 59713514
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-(2-oxo-2-pyridin-3-ylethyl)propanamide
CID 58720764
4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
CID 58651458

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide?
The IUPAC name of N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide (CID 58720800) is N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide.
What is the SMILES notation for N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide?
The canonical SMILES for N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide is Cc1ccc(C)n1-c1ccc(C(O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CCCC3)cn1.
What is the InChIKey of N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide?
The InChIKey is LRYYQQUXBLDCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15-7-8-16(2)29(15)21-10-9-17(13-25-21)20(30)14-26-22(31)11-12-28-19-6-4-3-5-18(19)23(32)27-24(28)33/h7-10,13,20,30H,3-6,11-12,14H2,1-2H3,(H,26,31)(H,27,32,33).
What are the key properties of N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide?
N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide has a molecular weight of 451.53 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propanamide is sourced from PubChem (CID 58720800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).