(3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C29H41N7O2 — CID 129419514

About (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

(3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 129419514) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 129419514
• Molecular Formula: C29H41N7O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.33
• IUPAC Name: (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: CC[C@@H]1CCCCN1Cc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)o1
• InChI: InChI=1S/C29H41N7O2/c1-2-22-10-5-7-14-34(22)19-24-13-12-23(38-24)17-30-29(37)21-9-8-15-35(18-21)27-26-28(32-20-31-27)36-16-6-3-4-11-25(36)33-26/h12-13,20-22H,2-11,14-19H2,1H3,(H,30,37)/t21-,22+/m0/s1
• InChIKey: UZMOFRIJSVMATD-FCHUYYIVSA-N
• XLogP: 4.44
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 129419514) is (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CC[C@@H]1CCCCN1Cc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)o1.

What is the InChIKey of (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The InChIKey is UZMOFRIJSVMATD-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-2-22-10-5-7-14-34(22)19-24-13-12-23(38-24)17-30-29(37)21-9-8-15-35(18-21)27-26-28(32-20-31-27)36-16-6-3-4-11-25(36)33-26/h12-13,20-22H,2-11,14-19H2,1H3,(H,30,37)/t21-,22+/m0/s1.

What are the key properties of (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

(3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 129419514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).