(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile

C32H35N3 — CID 146538745

IUPAC(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile
SMILESCN1CC[C@@H](C2=CC=C(C3C=CCCC3N3c4ccccc4CC4C=CC=CC43)CC2)C=C1C#N
InChIInChI=1S/C32H35N3/c1-34-19-18-25(21-28(34)22-33)23-14-16-24(17-15-23)29-10-4-7-13-32(29)35-30-11-5-2-8-26(30)20-27-9-3-6-12-31(27)35/h2-6,8-12,14,16,21,25-26,29-30,32H,7,13,15,17-20H2,1H3/t25-,26?,29?,30?,32?/m1/s1
InChIKeyLFGFHQSJQBYHFU-SEPGAWHDSA-N
MW461.65 g/mol
LogP6.50
Rot. Bonds3

About (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile

(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile (PubChem CID 146538745) has the molecular formula C32H35N3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile.

Molecular Properties

Compound Name(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile
PubChem CID146538745
Molecular FormulaC32H35N3
Molecular Weight461.65 g/mol
Exact Mass461.28
IUPAC Name(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile
SMILESCN1CC[C@@H](C2=CC=C(C3C=CCCC3N3c4ccccc4CC4C=CC=CC43)CC2)C=C1C#N
InChIInChI=1S/C32H35N3/c1-34-19-18-25(21-28(34)22-33)23-14-16-24(17-15-23)29-10-4-7-13-32(29)35-30-11-5-2-8-26(30)20-27-9-3-6-12-31(27)35/h2-6,8-12,14,16,21,25-26,29-30,32H,7,13,15,17-20H2,1H3/t25-,26?,29?,30?,32?/m1/s1
InChIKeyLFGFHQSJQBYHFU-SEPGAWHDSA-N
XLogP6.50
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile?
The IUPAC name of (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile (CID 146538745) is (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile.
What is the SMILES notation for (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile?
The canonical SMILES for (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile is CN1CC[C@@H](C2=CC=C(C3C=CCCC3N3c4ccccc4CC4C=CC=CC43)CC2)C=C1C#N.
What is the InChIKey of (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile?
The InChIKey is LFGFHQSJQBYHFU-SEPGAWHDSA-N. The full InChI is InChI=1S/C32H35N3/c1-34-19-18-25(21-28(34)22-33)23-14-16-24(17-15-23)29-10-4-7-13-32(29)35-30-11-5-2-8-26(30)20-27-9-3-6-12-31(27)35/h2-6,8-12,14,16,21,25-26,29-30,32H,7,13,15,17-20H2,1H3/t25-,26?,29?,30?,32?/m1/s1.
What are the key properties of (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile?
(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile has a molecular weight of 461.65 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile is sourced from PubChem (CID 146538745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).