(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine

C33H54N6 — CID 168910513

IUPAC(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine
SMILES[H]/N=C(C(/CCC)=C(\C)C/N=C(/C=C(\N=C)N1CCNC2(CCC2)C1)CC[C@@H]1CCCN1C)\C1CCCCC1=C
InChIInChI=1S/C33H54N6/c1-6-11-29(32(34)30-14-8-7-12-25(30)2)26(3)23-36-27(15-16-28-13-9-20-38(28)5)22-31(35-4)39-21-19-37-33(24-39)17-10-18-33/h22,28,30,34,37H,2,4,6-21,23-24H2,1,3,5H3/b29-26+,31-22+,34-32-,36-27+/t28-,30?/m0/s1
InChIKeyPQCDCBYRFCRKSI-JWQHSRADSA-N
MW534.84 g/mol
LogP6.55
Rot. Bonds12

About (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine

(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine (PubChem CID 168910513) has the molecular formula C33H54N6 and a molecular weight of 534.84 g/mol. Its IUPAC name is (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine.

Molecular Properties

Compound Name(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine
PubChem CID168910513
Molecular FormulaC33H54N6
Molecular Weight534.84 g/mol
Exact Mass534.44
IUPAC Name(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine
SMILES[H]/N=C(C(/CCC)=C(\C)C/N=C(/C=C(\N=C)N1CCNC2(CCC2)C1)CC[C@@H]1CCCN1C)\C1CCCCC1=C
InChIInChI=1S/C33H54N6/c1-6-11-29(32(34)30-14-8-7-12-25(30)2)26(3)23-36-27(15-16-28-13-9-20-38(28)5)22-31(35-4)39-21-19-37-33(24-39)17-10-18-33/h22,28,30,34,37H,2,4,6-21,23-24H2,1,3,5H3/b29-26+,31-22+,34-32-,36-27+/t28-,30?/m0/s1
InChIKeyPQCDCBYRFCRKSI-JWQHSRADSA-N
XLogP6.55
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine;ethane
CID 142407458
acetylene;(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine
CID 168910512
(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine
CID 142407459

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?
The IUPAC name of (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine (CID 168910513) is (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine.
What is the SMILES notation for (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?
The canonical SMILES for (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine is [H]/N=C(C(/CCC)=C(\C)C/N=C(/C=C(\N=C)N1CCNC2(CCC2)C1)CC[C@@H]1CCCN1C)\C1CCCCC1=C.
What is the InChIKey of (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?
The InChIKey is PQCDCBYRFCRKSI-JWQHSRADSA-N. The full InChI is InChI=1S/C33H54N6/c1-6-11-29(32(34)30-14-8-7-12-25(30)2)26(3)23-36-27(15-16-28-13-9-20-38(28)5)22-31(35-4)39-21-19-37-33(24-39)17-10-18-33/h22,28,30,34,37H,2,4,6-21,23-24H2,1,3,5H3/b29-26+,31-22+,34-32-,36-27+/t28-,30?/m0/s1.
What are the key properties of (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine?
(2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine has a molecular weight of 534.84 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[[(Z)-1-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]propan-2-ylidene]-1-(2-methylidenecyclohexyl)pentan-1-imine is sourced from PubChem (CID 168910513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).