6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

C27H32N6O3 — CID 57331212

IUPAC6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3C[C@@H](C)N(C(=O)Cc4ccc(-n5cnnn5)cc4)[C@@H](C)C3)ccc2C(=O)O1
InChIInChI=1S/C27H32N6O3/c1-18-15-31(11-10-22-6-9-25-23(13-22)12-20(3)36-27(25)35)16-19(2)33(18)26(34)14-21-4-7-24(8-5-21)32-17-28-29-30-32/h4-9,13,17-20H,10-12,14-16H2,1-3H3/t18-,19+,20?
InChIKeyBLEGDBSIVSYEGQ-YOFSQIOKSA-N
MW488.59 g/mol
LogP2.47
Rot. Bonds6

About 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 57331212) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID57331212
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3C[C@@H](C)N(C(=O)Cc4ccc(-n5cnnn5)cc4)[C@@H](C)C3)ccc2C(=O)O1
InChIInChI=1S/C27H32N6O3/c1-18-15-31(11-10-22-6-9-25-23(13-22)12-20(3)36-27(25)35)16-19(2)33(18)26(34)14-21-4-7-24(8-5-21)32-17-28-29-30-32/h4-9,13,17-20H,10-12,14-16H2,1-3H3/t18-,19+,20?
InChIKeyBLEGDBSIVSYEGQ-YOFSQIOKSA-N
XLogP2.47
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 57331212) is 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3C[C@@H](C)N(C(=O)Cc4ccc(-n5cnnn5)cc4)[C@@H](C)C3)ccc2C(=O)O1.
What is the InChIKey of 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is BLEGDBSIVSYEGQ-YOFSQIOKSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-18-15-31(11-10-22-6-9-25-23(13-22)12-20(3)36-27(25)35)16-19(2)33(18)26(34)14-21-4-7-24(8-5-21)32-17-28-29-30-32/h4-9,13,17-20H,10-12,14-16H2,1-3H3/t18-,19+,20?.
What are the key properties of 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 488.59 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S,5R)-3,5-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57331212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).