1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

C21H29N3O5S — CID 135090808

IUPAC1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESO=C(c1cccc(=O)[nH]1)N1C[C@@H]2[C@H](CNS(=O)(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H29N3O5S/c25-19-7-3-6-17(23-19)20(26)24-11-16-15(18-8-9-21(16,13-24)29-18)10-22-30(27,28)12-14-4-1-2-5-14/h3,6-7,14-16,18,22H,1-2,4-5,8-13H2,(H,23,25)/t15-,16+,18+,21+/m0/s1
InChIKeyRXULLHFQUDJTIA-LTVCHDBBSA-N
MW435.55 g/mol
LogP1.10
Rot. Bonds6

About 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (PubChem CID 135090808) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
PubChem CID135090808
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESO=C(c1cccc(=O)[nH]1)N1C[C@@H]2[C@H](CNS(=O)(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H29N3O5S/c25-19-7-3-6-17(23-19)20(26)24-11-16-15(18-8-9-21(16,13-24)29-18)10-22-30(27,28)12-14-4-1-2-5-14/h3,6-7,14-16,18,22H,1-2,4-5,8-13H2,(H,23,25)/t15-,16+,18+,21+/m0/s1
InChIKeyRXULLHFQUDJTIA-LTVCHDBBSA-N
XLogP1.10
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The IUPAC name of 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (CID 135090808) is 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is O=C(c1cccc(=O)[nH]1)N1C[C@@H]2[C@H](CNS(=O)(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The InChIKey is RXULLHFQUDJTIA-LTVCHDBBSA-N. The full InChI is InChI=1S/C21H29N3O5S/c25-19-7-3-6-17(23-19)20(26)24-11-16-15(18-8-9-21(16,13-24)29-18)10-22-30(27,28)12-14-4-1-2-5-14/h3,6-7,14-16,18,22H,1-2,4-5,8-13H2,(H,23,25)/t15-,16+,18+,21+/m0/s1.
What are the key properties of 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(6-oxo-1H-pyridine-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 135090808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).