(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine

C39H58N2O — CID 142935482

IUPAC(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine
SMILESC=C/C=C\C(=C)NC(=C)/C=C\C(=C)/C(CC)=C1\C/C=C\CCCC1CCC(C)[C@@H](C)C1=CCCC(N2CCOC2)CC1
InChIInChI=1S/C39H58N2O/c1-8-10-16-32(5)40-33(6)23-21-31(4)38(9-2)39-20-14-12-11-13-17-36(39)24-22-30(3)34(7)35-18-15-19-37(26-25-35)41-27-28-42-29-41/h8,10,12,14,16,18,21,23,30,34,36-37,40H,1,4-6,9,11,13,15,17,19-20,22,24-29H2,2-3,7H3/b14-12-,16-10-,23-21-,39-38+/t30?,34-,36?,37?/m1/s1
InChIKeyUMCGOWKUHVSAHA-BPDQZOTJSA-N
MW570.91 g/mol
LogP10.12
Rot. Bonds14

About (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine

(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine (PubChem CID 142935482) has the molecular formula C39H58N2O and a molecular weight of 570.91 g/mol. Its IUPAC name is (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine
PubChem CID142935482
Molecular FormulaC39H58N2O
Molecular Weight570.91 g/mol
Exact Mass570.45
IUPAC Name(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine
SMILESC=C/C=C\C(=C)NC(=C)/C=C\C(=C)/C(CC)=C1\C/C=C\CCCC1CCC(C)[C@@H](C)C1=CCCC(N2CCOC2)CC1
InChIInChI=1S/C39H58N2O/c1-8-10-16-32(5)40-33(6)23-21-31(4)38(9-2)39-20-14-12-11-13-17-36(39)24-22-30(3)34(7)35-18-15-19-37(26-25-35)41-27-28-42-29-41/h8,10,12,14,16,18,21,23,30,34,36-37,40H,1,4-6,9,11,13,15,17,19-20,22,24-29H2,2-3,7H3/b14-12-,16-10-,23-21-,39-38+/t30?,34-,36?,37?/m1/s1
InChIKeyUMCGOWKUHVSAHA-BPDQZOTJSA-N
XLogP10.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine?
The IUPAC name of (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine (CID 142935482) is (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine.
What is the SMILES notation for (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine?
The canonical SMILES for (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine is C=C/C=C\C(=C)NC(=C)/C=C\C(=C)/C(CC)=C1\C/C=C\CCCC1CCC(C)[C@@H](C)C1=CCCC(N2CCOC2)CC1.
What is the InChIKey of (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine?
The InChIKey is UMCGOWKUHVSAHA-BPDQZOTJSA-N. The full InChI is InChI=1S/C39H58N2O/c1-8-10-16-32(5)40-33(6)23-21-31(4)38(9-2)39-20-14-12-11-13-17-36(39)24-22-30(3)34(7)35-18-15-19-37(26-25-35)41-27-28-42-29-41/h8,10,12,14,16,18,21,23,30,34,36-37,40H,1,4-6,9,11,13,15,17,19-20,22,24-29H2,2-3,7H3/b14-12-,16-10-,23-21-,39-38+/t30?,34-,36?,37?/m1/s1.
What are the key properties of (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine?
(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine has a molecular weight of 570.91 g/mol, XLogP of 10.12, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine is sourced from PubChem (CID 142935482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).