3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one

C26H28N6O4 — CID 1431099

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
InChIInChI=1S/C26H28N6O4/c1-17-8-9-21-19(15-17)24(33)20(16-36-21)23(25-27-28-29-32(25)18-5-2-3-6-18)30-10-12-31(13-11-30)26(34)22-7-4-14-35-22/h4,7-9,14-16,18,23H,2-3,5-6,10-13H2,1H3/t23-/m0/s1
InChIKeyBSGBVAPRKIILHS-QHCPKHFHSA-N
MW488.55 g/mol
LogP3.34
Rot. Bonds5

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one (PubChem CID 1431099) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
PubChem CID1431099
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1
InChIInChI=1S/C26H28N6O4/c1-17-8-9-21-19(15-17)24(33)20(16-36-21)23(25-27-28-29-32(25)18-5-2-3-6-18)30-10-12-31(13-11-30)26(34)22-7-4-14-35-22/h4,7-9,14-16,18,23H,2-3,5-6,10-13H2,1H3/t23-/m0/s1
InChIKeyBSGBVAPRKIILHS-QHCPKHFHSA-N
XLogP3.34
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one with MolForge

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 655580
6-chloro-3-[(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 3192149
3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methylchromen-4-one
CID 3887184
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156838
[4-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1442957
[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-(furan-2-yl)methanone chloride
CID 53313729
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148203
3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3176634
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 649176
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
furan-2-yl-[4-[(S)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 1449069
furan-2-yl-[4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 3210500

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one (CID 1431099) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one is Cc1ccc2occ([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
The InChIKey is BSGBVAPRKIILHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-17-8-9-21-19(15-17)24(33)20(16-36-21)23(25-27-28-29-32(25)18-5-2-3-6-18)30-10-12-31(13-11-30)26(34)22-7-4-14-35-22/h4,7-9,14-16,18,23H,2-3,5-6,10-13H2,1H3/t23-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one has a molecular weight of 488.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methylchromen-4-one is sourced from PubChem (CID 1431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).