(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine

C31H37N3 — CID 142584458

IUPAC(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
SMILESC=C(Nc1ccc(=C)/c(=C\C(=CC)C2=CCC=C2)c1)C1=CCC(N2C[C@H](C)C[C@H](C)C2)=NC=C1
InChIInChI=1S/C31H37N3/c1-6-26(28-9-7-8-10-28)18-29-19-30(13-11-24(29)4)33-25(5)27-12-14-31(32-16-15-27)34-20-22(2)17-23(3)21-34/h6-7,9-13,15-16,18-19,22-23,33H,4-5,8,14,17,20-21H2,1-3H3/b26-6?,29-18-/t22-,23+
InChIKeyQSQOUNYGRIWGQK-WZJXSRQRSA-N
MW451.66 g/mol
LogP5.86
Rot. Bonds5

About (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine

(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine (PubChem CID 142584458) has the molecular formula C31H37N3 and a molecular weight of 451.66 g/mol. Its IUPAC name is (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
PubChem CID142584458
Molecular FormulaC31H37N3
Molecular Weight451.66 g/mol
Exact Mass451.30
IUPAC Name(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
SMILESC=C(Nc1ccc(=C)/c(=C\C(=CC)C2=CCC=C2)c1)C1=CCC(N2C[C@H](C)C[C@H](C)C2)=NC=C1
InChIInChI=1S/C31H37N3/c1-6-26(28-9-7-8-10-28)18-29-19-30(13-11-24(29)4)33-25(5)27-12-14-31(32-16-15-27)34-20-22(2)17-23(3)21-34/h6-7,9-13,15-16,18-19,22-23,33H,4-5,8,14,17,20-21H2,1-3H3/b26-6?,29-18-/t22-,23+
InChIKeyQSQOUNYGRIWGQK-WZJXSRQRSA-N
XLogP5.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine (CID 142584458) is (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine is C=C(Nc1ccc(=C)/c(=C\C(=CC)C2=CCC=C2)c1)C1=CCC(N2C[C@H](C)C[C@H](C)C2)=NC=C1.
What is the InChIKey of (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is QSQOUNYGRIWGQK-WZJXSRQRSA-N. The full InChI is InChI=1S/C31H37N3/c1-6-26(28-9-7-8-10-28)18-29-19-30(13-11-24(29)4)33-25(5)27-12-14-31(32-16-15-27)34-20-22(2)17-23(3)21-34/h6-7,9-13,15-16,18-19,22-23,33H,4-5,8,14,17,20-21H2,1-3H3/b26-6?,29-18-/t22-,23+.
What are the key properties of (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 451.66 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 142584458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).