N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride

C27H32Cl3N5O — CID 159644860

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride
SMILESC.Cl.Cl.[C-]#[N+]c1ccc2c(C#CC(C)(C)N3CCCC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C26H26ClN5O.CH4.2ClH/c1-26(2,32-13-5-6-14-32)12-11-23-20-9-8-19(28-3)16-21(20)25(31-30-23)29-17-18-7-10-24(33-4)22(27)15-18;;;/h7-10,15-16H,5-6,13-14,17H2,1-2,4H3,(H,29,31);1H4;2*1H
InChIKeyMBEIPRMUZKWQFP-UHFFFAOYSA-N
MW548.95 g/mol
LogP7.16
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride (PubChem CID 159644860) has the molecular formula C27H32Cl3N5O and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride
PubChem CID159644860
Molecular FormulaC27H32Cl3N5O
Molecular Weight548.95 g/mol
Exact Mass547.17
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride
SMILESC.Cl.Cl.[C-]#[N+]c1ccc2c(C#CC(C)(C)N3CCCC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C26H26ClN5O.CH4.2ClH/c1-26(2,32-13-5-6-14-32)12-11-23-20-9-8-19(28-3)16-21(20)25(31-30-23)29-17-18-7-10-24(33-4)22(27)15-18;;;/h7-10,15-16H,5-6,13-14,17H2,1-2,4H3,(H,29,31);1H4;2*1H
InChIKeyMBEIPRMUZKWQFP-UHFFFAOYSA-N
XLogP7.16
TPSA54.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine
CID 18342518
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
CID 20646836
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
CID 161319791
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methoxyphenyl)phthalazin-1-amine;hydrochloride
CID 157476890
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
CID 158614031
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride (CID 159644860) is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride is C.Cl.Cl.[C-]#[N+]c1ccc2c(C#CC(C)(C)N3CCCC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride?
The InChIKey is MBEIPRMUZKWQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O.CH4.2ClH/c1-26(2,32-13-5-6-14-32)12-11-23-20-9-8-19(28-3)16-21(20)25(31-30-23)29-17-18-7-10-24(33-4)22(27)15-18;;;/h7-10,15-16H,5-6,13-14,17H2,1-2,4H3,(H,29,31);1H4;2*1H.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride?
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride has a molecular weight of 548.95 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride is sourced from PubChem (CID 159644860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).