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

C26H29N7O3 — CID 69087527

IUPAC(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)CC3)ccc2C(=O)O1
InChIInChI=1S/C26H29N7O3/c1-17-12-20-13-18(2-4-21(20)26(35)36-17)6-7-31-8-10-32(11-9-31)25(34)22-5-3-19-14-24(27-15-23(19)22)33-16-28-29-30-33/h2,4,13-17,22H,3,5-12H2,1H3/t17-,22?/m0/s1
InChIKeyHBEIAHIJUAGKDN-LBOXEOMUSA-N
MW487.56 g/mol
LogP1.58
Rot. Bonds5

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

(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 69087527) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID69087527
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)CC3)ccc2C(=O)O1
InChIInChI=1S/C26H29N7O3/c1-17-12-20-13-18(2-4-21(20)26(35)36-17)6-7-31-8-10-32(11-9-31)25(34)22-5-3-19-14-24(27-15-23(19)22)33-16-28-29-30-33/h2,4,13-17,22H,3,5-12H2,1H3/t17-,22?/m0/s1
InChIKeyHBEIAHIJUAGKDN-LBOXEOMUSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 69087527) is (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is C[C@H]1Cc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)CC3)ccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is HBEIAHIJUAGKDN-LBOXEOMUSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-17-12-20-13-18(2-4-21(20)26(35)36-17)6-7-31-8-10-32(11-9-31)25(34)22-5-3-19-14-24(27-15-23(19)22)33-16-28-29-30-33/h2,4,13-17,22H,3,5-12H2,1H3/t17-,22?/m0/s1.
What are the key properties of (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 487.56 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 69087527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).