N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid

C31H37ClN4O5S — CID 6450816

IUPACN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1
InChIKeyMRKSDPIHUJSKRA-HZPIKELBSA-N
MW613.18 g/mol
LogP5.10
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid (PubChem CID 6450816) has the molecular formula C31H37ClN4O5S and a molecular weight of 613.18 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid
PubChem CID6450816
Molecular FormulaC31H37ClN4O5S
Molecular Weight613.18 g/mol
Exact Mass612.22
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1
InChIKeyMRKSDPIHUJSKRA-HZPIKELBSA-N
XLogP5.10
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid (CID 6450816) is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid?
The InChIKey is MRKSDPIHUJSKRA-HZPIKELBSA-N. The full InChI is InChI=1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid?
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid has a molecular weight of 613.18 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide;methanesulfonic acid is sourced from PubChem (CID 6450816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).