N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

C32H37N7O5 — CID 51361589

IUPACN-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H37N7O5/c40-25(33-17-21-13-15-38(16-14-21)18-22-7-3-1-4-8-22)12-11-24-27(41)28(42)32(44-24)39-20-36-26-29(34-19-35-30(26)39)37-31(43)23-9-5-2-6-10-23/h1-10,19-21,24,27-28,32,41-42H,11-18H2,(H,33,40)(H,34,35,37,43)/t24-,27-,28-,32-/m1/s1
InChIKeyBQUXDZXNFSTBSZ-SLXDEKLDSA-N
MW599.69 g/mol
LogP2.51
Rot. Bonds10

About N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 51361589) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID51361589
Molecular FormulaC32H37N7O5
Molecular Weight599.69 g/mol
Exact Mass599.29
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H37N7O5/c40-25(33-17-21-13-15-38(16-14-21)18-22-7-3-1-4-8-22)12-11-24-27(41)28(42)32(44-24)39-20-36-26-29(34-19-35-30(26)39)37-31(43)23-9-5-2-6-10-23/h1-10,19-21,24,27-28,32,41-42H,11-18H2,(H,33,40)(H,34,35,37,43)/t24-,27-,28-,32-/m1/s1
InChIKeyBQUXDZXNFSTBSZ-SLXDEKLDSA-N
XLogP2.51
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 51361589) is N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is O=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is BQUXDZXNFSTBSZ-SLXDEKLDSA-N. The full InChI is InChI=1S/C32H37N7O5/c40-25(33-17-21-13-15-38(16-14-21)18-22-7-3-1-4-8-22)12-11-24-27(41)28(42)32(44-24)39-20-36-26-29(34-19-35-30(26)39)37-31(43)23-9-5-2-6-10-23/h1-10,19-21,24,27-28,32,41-42H,11-18H2,(H,33,40)(H,34,35,37,43)/t24-,27-,28-,32-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 599.69 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 51361589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).