4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C50H54N14O6 — CID 158579592

IUPAC4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)[C@@H]3CCc4cc(-n5cnnn5)ncc43)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)[C@H]3CCc4cc(-n5cnnn5)ncc43)CC2)ccc2c1COC2=O
InChIInChI=1S/2C25H27N7O3/c2*1-16-17(2-5-20-22(16)14-35-25(20)34)6-7-30-8-10-31(11-9-30)24(33)19-4-3-18-12-23(26-13-21(18)19)32-15-27-28-29-32/h2*2,5,12-13,15,19H,3-4,6-11,14H2,1H3/t2*19-/m10/s1
InChIKeyHTBXBVSQHVFYSJ-OYPHMNEHSA-N
MW947.07 g/mol
LogP2.91
Rot. Bonds10

About 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 158579592) has the molecular formula C50H54N14O6 and a molecular weight of 947.07 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID158579592
Molecular FormulaC50H54N14O6
Molecular Weight947.07 g/mol
Exact Mass946.44
IUPAC Name4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)[C@@H]3CCc4cc(-n5cnnn5)ncc43)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)[C@H]3CCc4cc(-n5cnnn5)ncc43)CC2)ccc2c1COC2=O
InChIInChI=1S/2C25H27N7O3/c2*1-16-17(2-5-20-22(16)14-35-25(20)34)6-7-30-8-10-31(11-9-30)24(33)19-4-3-18-12-23(26-13-21(18)19)32-15-27-28-29-32/h2*2,5,12-13,15,19H,3-4,6-11,14H2,1H3/t2*19-/m10/s1
InChIKeyHTBXBVSQHVFYSJ-OYPHMNEHSA-N
XLogP2.91
TPSA212.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087446
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545
5-[2-(1-{[6-(1H-tetrazol-1-yl)pyridin-3-yl]acetyl}piperidin-4-yl)ethyl]-2-benzofuran-1(3H)-one
CID 71516677
5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 73347553
5-[1-methoxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 68094634
4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331748
5-[(3S,9aS)-8-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 89633451
(3R)-6-[(3R,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one
CID 90295559

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 158579592) is 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)[C@@H]3CCc4cc(-n5cnnn5)ncc43)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)[C@H]3CCc4cc(-n5cnnn5)ncc43)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is HTBXBVSQHVFYSJ-OYPHMNEHSA-N. The full InChI is InChI=1S/2C25H27N7O3/c2*1-16-17(2-5-20-22(16)14-35-25(20)34)6-7-30-8-10-31(11-9-30)24(33)19-4-3-18-12-23(26-13-21(18)19)32-15-27-28-29-32/h2*2,5,12-13,15,19H,3-4,6-11,14H2,1H3/t2*19-/m10/s1.
What are the key properties of 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 947.07 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-[(7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[(7S)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 158579592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).