N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C38H38N6O4S — CID 166935951

IUPACN-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC5)s4)C3C)cc2)c(N2CC3(CCOCC3)C2)n1
InChIInChI=1S/C38H38N6O4S/c1-23-7-14-28(34(39-23)43-21-38(22-43)17-19-48-20-18-38)35(45)40-26-10-8-25(9-11-26)37(47)44-24(2)33(42-29-5-3-4-6-30(29)44)31-15-16-32(49-31)36(46)41-27-12-13-27/h3-11,14-16,24,27H,12-13,17-22H2,1-2H3,(H,40,45)(H,41,46)
InChIKeyNLCVXYFMFAUDIZ-UHFFFAOYSA-N
MW674.83 g/mol
LogP6.38
Rot. Bonds7

About N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 166935951) has the molecular formula C38H38N6O4S and a molecular weight of 674.83 g/mol. Its IUPAC name is N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID166935951
Molecular FormulaC38H38N6O4S
Molecular Weight674.83 g/mol
Exact Mass674.27
IUPAC NameN-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC5)s4)C3C)cc2)c(N2CC3(CCOCC3)C2)n1
InChIInChI=1S/C38H38N6O4S/c1-23-7-14-28(34(39-23)43-21-38(22-43)17-19-48-20-18-38)35(45)40-26-10-8-25(9-11-26)37(47)44-24(2)33(42-29-5-3-4-6-30(29)44)31-15-16-32(49-31)36(46)41-27-12-13-27/h3-11,14-16,24,27H,12-13,17-22H2,1-2H3,(H,40,45)(H,41,46)
InChIKeyNLCVXYFMFAUDIZ-UHFFFAOYSA-N
XLogP6.38
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 166935951) is N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC5)s4)C3C)cc2)c(N2CC3(CCOCC3)C2)n1.
What is the InChIKey of N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is NLCVXYFMFAUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4S/c1-23-7-14-28(34(39-23)43-21-38(22-43)17-19-48-20-18-38)35(45)40-26-10-8-25(9-11-26)37(47)44-24(2)33(42-29-5-3-4-6-30(29)44)31-15-16-32(49-31)36(46)41-27-12-13-27/h3-11,14-16,24,27H,12-13,17-22H2,1-2H3,(H,40,45)(H,41,46).
What are the key properties of N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 674.83 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-2-methyl-2H-quinoxaline-1-carbonyl]phenyl]-6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 166935951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).