N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide

C28H33ClN6O4 — CID 42640757

IUPACN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)[C@H](c2nc3c(Cl)c(OC)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H33ClN6O4/c1-18(2)23(33(16-8-15-30)27(36)20-11-13-21(38-3)14-12-20)25-31-24-22(29)26(39-4)32-35(24)28(37)34(25)17-19-9-6-5-7-10-19/h5-7,9-14,18,23H,8,15-17,30H2,1-4H3/t23-/m0/s1
InChIKeyDBFWPLGXZVVQGX-QHCPKHFHSA-N
MW553.06 g/mol
LogP3.80
Rot. Bonds11

About N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide

N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide (PubChem CID 42640757) has the molecular formula C28H33ClN6O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
PubChem CID42640757
Molecular FormulaC28H33ClN6O4
Molecular Weight553.06 g/mol
Exact Mass552.23
IUPAC NameN-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)[C@H](c2nc3c(Cl)c(OC)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H33ClN6O4/c1-18(2)23(33(16-8-15-30)27(36)20-11-13-21(38-3)14-12-20)25-31-24-22(29)26(39-4)32-35(24)28(37)34(25)17-19-9-6-5-7-10-19/h5-7,9-14,18,23H,8,15-17,30H2,1-4H3/t23-/m0/s1
InChIKeyDBFWPLGXZVVQGX-QHCPKHFHSA-N
XLogP3.80
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
CID 42640756
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride
CID 68893066
N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 68892680
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 42639261
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide
CID 11699383
tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate
CID 68891934
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide
CID 73024551
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
CID 11670841
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide (CID 42640757) is N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide is COc1ccc(C(=O)N(CCCN)[C@H](c2nc3c(Cl)c(OC)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide?
The InChIKey is DBFWPLGXZVVQGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33ClN6O4/c1-18(2)23(33(16-8-15-30)27(36)20-11-13-21(38-3)14-12-20)25-31-24-22(29)26(39-4)32-35(24)28(37)34(25)17-19-9-6-5-7-10-19/h5-7,9-14,18,23H,8,15-17,30H2,1-4H3/t23-/m0/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide?
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 553.06 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 42640757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).