4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C26H29N7O3 — CID 69087540

IUPAC4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)C3CCCc4nc(-n5cnnn5)ccc43)CC2)ccc2c1COC2=O
InChIInChI=1S/C26H29N7O3/c1-17-18(5-6-21-22(17)15-36-26(21)35)9-10-31-11-13-32(14-12-31)25(34)20-3-2-4-23-19(20)7-8-24(28-23)33-16-27-29-30-33/h5-8,16,20H,2-4,9-15H2,1H3
InChIKeyVPNVANRNPYBEDU-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.84
Rot. Bonds5

About 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087540) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087540
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)C3CCCc4nc(-n5cnnn5)ccc43)CC2)ccc2c1COC2=O
InChIInChI=1S/C26H29N7O3/c1-17-18(5-6-21-22(17)15-36-26(21)35)9-10-31-11-13-32(14-12-31)25(34)20-3-2-4-23-19(20)7-8-24(28-23)33-16-27-29-30-33/h5-8,16,20H,2-4,9-15H2,1H3
InChIKeyVPNVANRNPYBEDU-UHFFFAOYSA-N
XLogP1.84
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087540) is 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)C3CCCc4nc(-n5cnnn5)ccc43)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is VPNVANRNPYBEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-17-18(5-6-21-22(17)15-36-26(21)35)9-10-31-11-13-32(14-12-31)25(34)20-3-2-4-23-19(20)7-8-24(28-23)33-16-27-29-30-33/h5-8,16,20H,2-4,9-15H2,1H3.
What are the key properties of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 487.56 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).