(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine

C25H37N5 — CID 139516116

IUPAC(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
SMILESC=CC1=CC(=C/CC/C=C\C(=C/N)N2CCNCC2)/C(=N/C(=C)C)N1C1CCCC1
InChIInChI=1S/C25H37N5/c1-4-22-18-21(25(28-20(2)3)30(22)23-11-8-9-12-23)10-6-5-7-13-24(19-26)29-16-14-27-15-17-29/h4,7,10,13,18-19,23,27H,1-2,5-6,8-9,11-12,14-17,26H2,3H3/b13-7-,21-10-,24-19+,28-25-
InChIKeyHAWIAMBCIZOFBN-ZFONXSIWSA-N
MW407.61 g/mol
LogP4.21
Rot. Bonds8

About (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine

(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine (PubChem CID 139516116) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
PubChem CID139516116
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
SMILESC=CC1=CC(=C/CC/C=C\C(=C/N)N2CCNCC2)/C(=N/C(=C)C)N1C1CCCC1
InChIInChI=1S/C25H37N5/c1-4-22-18-21(25(28-20(2)3)30(22)23-11-8-9-12-23)10-6-5-7-13-24(19-26)29-16-14-27-15-17-29/h4,7,10,13,18-19,23,27H,1-2,5-6,8-9,11-12,14-17,26H2,3H3/b13-7-,21-10-,24-19+,28-25-
InChIKeyHAWIAMBCIZOFBN-ZFONXSIWSA-N
XLogP4.21
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine?
The IUPAC name of (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine (CID 139516116) is (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine?
The canonical SMILES for (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine is C=CC1=CC(=C/CC/C=C\C(=C/N)N2CCNCC2)/C(=N/C(=C)C)N1C1CCCC1.
What is the InChIKey of (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine?
The InChIKey is HAWIAMBCIZOFBN-ZFONXSIWSA-N. The full InChI is InChI=1S/C25H37N5/c1-4-22-18-21(25(28-20(2)3)30(22)23-11-8-9-12-23)10-6-5-7-13-24(19-26)29-16-14-27-15-17-29/h4,7,10,13,18-19,23,27H,1-2,5-6,8-9,11-12,14-17,26H2,3H3/b13-7-,21-10-,24-19+,28-25-.
What are the key properties of (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine?
(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine has a molecular weight of 407.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine is sourced from PubChem (CID 139516116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).