8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile

C30H31N3O3 — CID 90283051

IUPAC8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccoc4)[C@@H](c4ccccc4)C3)cc(C3CC3)c2CO1
InChIInChI=1S/C30H31N3O3/c1-30(2)15-24-25(16-31)27(14-23(20-8-9-20)26(24)19-36-30)32-11-12-33(29(34)22-10-13-35-18-22)28(17-32)21-6-4-3-5-7-21/h3-7,10,13-14,18,20,28H,8-9,11-12,15,17,19H2,1-2H3/t28-/m1/s1
InChIKeyZMCJWYCQOIZZNW-MUUNZHRXSA-N
MW481.60 g/mol
LogP5.58
Rot. Bonds4

About 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile

8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 90283051) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

Compound Name8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
PubChem CID90283051
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccoc4)[C@@H](c4ccccc4)C3)cc(C3CC3)c2CO1
InChIInChI=1S/C30H31N3O3/c1-30(2)15-24-25(16-31)27(14-23(20-8-9-20)26(24)19-36-30)32-11-12-33(29(34)22-10-13-35-18-22)28(17-32)21-6-4-3-5-7-21/h3-7,10,13-14,18,20,28H,8-9,11-12,15,17,19H2,1-2H3/t28-/m1/s1
InChIKeyZMCJWYCQOIZZNW-MUUNZHRXSA-N
XLogP5.58
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282725
8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 71118525
4-(5-cyano-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromen-6-yl)-N-ethyl-2-propan-2-ylpiperazine-1-carboxamide
CID 78013514
8-cyclopropyl-6-[(3R)-3-ethyl-4-(furan-3-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90295100
8-cyclopropyl-6-[4-(2-ethoxyacetyl)-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282920
8-cyclopropyl-3,3-dimethyl-6-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydroisochromene-5-carbonitrile
CID 141356733
8-cyclopropyl-6-[(3R)-4-[2-(2-hydroxyethoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282636
8-cyclopentyl-6-[(3S,5R)-4-(furan-3-carbonyl)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282629
8-cyclopropyl-3,3-dimethyl-6-[4-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169211
2-[(3S)-4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-phenyl-6-propan-2-ylpyridine-3-carbonitrile
CID 90301700
2-[(3R)-4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-phenyl-6-propan-2-ylpyridine-3-carbonitrile
CID 71119127
3,3-dimethyl-6-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 90282908

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The IUPAC name of 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (CID 90283051) is 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.
What is the SMILES notation for 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The canonical SMILES for 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccoc4)[C@@H](c4ccccc4)C3)cc(C3CC3)c2CO1.
What is the InChIKey of 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
The InChIKey is ZMCJWYCQOIZZNW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-30(2)15-24-25(16-31)27(14-23(20-8-9-20)26(24)19-36-30)32-11-12-33(29(34)22-10-13-35-18-22)28(17-32)21-6-4-3-5-7-21/h3-7,10,13-14,18,20,28H,8-9,11-12,15,17,19H2,1-2H3/t28-/m1/s1.
What are the key properties of 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?
8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-[(3S)-4-(furan-3-carbonyl)-3-phenylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 90283051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).