N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide

C23H35N5O4 — CID 53027807

IUPACN-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCn1c(=O)c2c(C(=O)NCCN3CCCCCC3)cc(=O)n(CCC)c2n(C)c1=O
InChIInChI=1S/C23H35N5O4/c1-4-11-27-18(29)16-17(20(30)24-10-15-26-13-8-6-7-9-14-26)19-21(27)25(3)23(32)28(12-5-2)22(19)31/h16H,4-15H2,1-3H3,(H,24,30)
InChIKeyARMFIJVTDDFYET-UHFFFAOYSA-N
MW445.56 g/mol
LogP1.29
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide

N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 53027807) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID53027807
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCn1c(=O)c2c(C(=O)NCCN3CCCCCC3)cc(=O)n(CCC)c2n(C)c1=O
InChIInChI=1S/C23H35N5O4/c1-4-11-27-18(29)16-17(20(30)24-10-15-26-13-8-6-7-9-14-26)19-21(27)25(3)23(32)28(12-5-2)22(19)31/h16H,4-15H2,1-3H3,(H,24,30)
InChIKeyARMFIJVTDDFYET-UHFFFAOYSA-N
XLogP1.29
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,2,5-trimethyl-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 125144865
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CID 170276492
N-(2-piperidin-1-ylethyl)-2-(propylamino)benzamide
CID 62175413
5-amino-N-[2-(azepan-1-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296218
1-butyl-N-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587747
1,3-dimethyl-2,4-dioxo-N-(4-pyrrolidin-1-ylbutyl)pyrimidine-5-carboxamide
CID 84555556
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
N-[2-(azepan-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377294
2,6-dimethyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 67965449
ethane;N-(2-piperidin-1-ylethyl)propanamide
CID 143432690
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide (CID 53027807) is N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide is CCCn1c(=O)c2c(C(=O)NCCN3CCCCCC3)cc(=O)n(CCC)c2n(C)c1=O.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ARMFIJVTDDFYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-4-11-27-18(29)16-17(20(30)24-10-15-26-13-8-6-7-9-14-26)19-21(27)25(3)23(32)28(12-5-2)22(19)31/h16H,4-15H2,1-3H3,(H,24,30).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-methyl-2,4,7-trioxo-3,8-dipropylpyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 53027807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).