N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide

C23H27N5O4 — CID 110122795

IUPACN-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide
SMILESO=C(CCNC(=O)c1cccnc1)NCc1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C23H27N5O4/c29-19(9-11-25-21(30)17-3-1-10-24-14-17)26-13-15-5-7-16(8-6-15)20-18-4-2-12-32-22(18)28-23(31)27-20/h1,3,5-8,10,14,18,20,22H,2,4,9,11-13H2,(H,25,30)(H,26,29)(H2,27,28,31)/t18-,20-,22-/m0/s1
InChIKeyNMMLNTZVTRPLKM-VCOUNFBDSA-N
MW437.50 g/mol
LogP1.62
Rot. Bonds7

About N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide

N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide (PubChem CID 110122795) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide
PubChem CID110122795
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide
SMILESO=C(CCNC(=O)c1cccnc1)NCc1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C23H27N5O4/c29-19(9-11-25-21(30)17-3-1-10-24-14-17)26-13-15-5-7-16(8-6-15)20-18-4-2-12-32-22(18)28-23(31)27-20/h1,3,5-8,10,14,18,20,22H,2,4,9,11-13H2,(H,25,30)(H,26,29)(H2,27,28,31)/t18-,20-,22-/m0/s1
InChIKeyNMMLNTZVTRPLKM-VCOUNFBDSA-N
XLogP1.62
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide (CID 110122795) is N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide is O=C(CCNC(=O)c1cccnc1)NCc1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide?
The InChIKey is NMMLNTZVTRPLKM-VCOUNFBDSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-19(9-11-25-21(30)17-3-1-10-24-14-17)26-13-15-5-7-16(8-6-15)20-18-4-2-12-32-22(18)28-23(31)27-20/h1,3,5-8,10,14,18,20,22H,2,4,9,11-13H2,(H,25,30)(H,26,29)(H2,27,28,31)/t18-,20-,22-/m0/s1.
What are the key properties of N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide?
N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 110122795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).