2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile

C29H34N4O2 — CID 90301692

IUPAC2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
SMILESCc1occc1C(=O)N1CCN(c2nc(C(C)C)c(-c3ccc(C(C)C)cc3)cc2C#N)C[C@H]1C
InChIInChI=1S/C29H34N4O2/c1-18(2)22-7-9-23(10-8-22)26-15-24(16-30)28(31-27(26)19(3)4)32-12-13-33(20(5)17-32)29(34)25-11-14-35-21(25)6/h7-11,14-15,18-20H,12-13,17H2,1-6H3/t20-/m1/s1
InChIKeyOLQORJJKCDHPFP-HXUWFJFHSA-N
MW470.62 g/mol
LogP6.12
Rot. Bonds5

About 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile

2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile (PubChem CID 90301692) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
PubChem CID90301692
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
SMILESCc1occc1C(=O)N1CCN(c2nc(C(C)C)c(-c3ccc(C(C)C)cc3)cc2C#N)C[C@H]1C
InChIInChI=1S/C29H34N4O2/c1-18(2)22-7-9-23(10-8-22)26-15-24(16-30)28(31-27(26)19(3)4)32-12-13-33(20(5)17-32)29(34)25-11-14-35-21(25)6/h7-11,14-15,18-20H,12-13,17H2,1-6H3/t20-/m1/s1
InChIKeyOLQORJJKCDHPFP-HXUWFJFHSA-N
XLogP6.12
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile
CID 71118558
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
5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 135285053
5-(3-methoxyphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 71119143
2-[(3R)-4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-phenyl-6-propan-2-ylpyridine-3-carbonitrile
CID 71119127
2-[(3S)-4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-phenyl-6-propan-2-ylpyridine-3-carbonitrile
CID 90301700
5-amino-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 71118547
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
2-[4-(furan-3-carbonyl)-3-methylpiperazin-1-yl]-4-(2-hydroxyphenyl)-6-propan-2-ylpyridine-3-carbonitrile
CID 136620713
2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-phenylmethoxy-6-propan-2-ylpyridine-3-carbonitrile
CID 71119102
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
3-[4-(2-hydroxy-5-methylbenzoyl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 122149668

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile (CID 90301692) is 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile is Cc1occc1C(=O)N1CCN(c2nc(C(C)C)c(-c3ccc(C(C)C)cc3)cc2C#N)C[C@H]1C.
What is the InChIKey of 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile?
The InChIKey is OLQORJJKCDHPFP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-18(2)22-7-9-23(10-8-22)26-15-24(16-30)28(31-27(26)19(3)4)32-12-13-33(20(5)17-32)29(34)25-11-14-35-21(25)6/h7-11,14-15,18-20H,12-13,17H2,1-6H3/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile?
2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile has a molecular weight of 470.62 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 90301692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).