(3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide

C31H37N5O — CID 89119966

IUPAC(3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide
SMILESC=Cc1c(N)cc(-c2cccc3[nH]ccc23)cc1NC(=O)C(=C)/C=C\C=C(/N)CN1CCCC(C)(C)C1
InChIInChI=1S/C31H37N5O/c1-5-24-27(33)17-22(25-11-7-12-28-26(25)13-15-34-28)18-29(24)35-30(37)21(2)9-6-10-23(32)19-36-16-8-14-31(3,4)20-36/h5-7,9-13,15,17-18,34H,1-2,8,14,16,19-20,32-33H2,3-4H3,(H,35,37)/b9-6-,23-10-
InChIKeyFMIKNZUCPSKQAK-ODBCMADUSA-N
MW495.67 g/mol
LogP6.08
Rot. Bonds8

About (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide

(3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide (PubChem CID 89119966) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide
PubChem CID89119966
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name(3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide
SMILESC=Cc1c(N)cc(-c2cccc3[nH]ccc23)cc1NC(=O)C(=C)/C=C\C=C(/N)CN1CCCC(C)(C)C1
InChIInChI=1S/C31H37N5O/c1-5-24-27(33)17-22(25-11-7-12-28-26(25)13-15-34-28)18-29(24)35-30(37)21(2)9-6-10-23(32)19-36-16-8-14-31(3,4)20-36/h5-7,9-13,15,17-18,34H,1-2,8,14,16,19-20,32-33H2,3-4H3,(H,35,37)/b9-6-,23-10-
InChIKeyFMIKNZUCPSKQAK-ODBCMADUSA-N
XLogP6.08
TPSA100.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide?
The IUPAC name of (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide (CID 89119966) is (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide.
What is the SMILES notation for (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide?
The canonical SMILES for (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide is C=Cc1c(N)cc(-c2cccc3[nH]ccc23)cc1NC(=O)C(=C)/C=C\C=C(/N)CN1CCCC(C)(C)C1.
What is the InChIKey of (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide?
The InChIKey is FMIKNZUCPSKQAK-ODBCMADUSA-N. The full InChI is InChI=1S/C31H37N5O/c1-5-24-27(33)17-22(25-11-7-12-28-26(25)13-15-34-28)18-29(24)35-30(37)21(2)9-6-10-23(32)19-36-16-8-14-31(3,4)20-36/h5-7,9-13,15,17-18,34H,1-2,8,14,16,19-20,32-33H2,3-4H3,(H,35,37)/b9-6-,23-10-.
What are the key properties of (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide?
(3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide has a molecular weight of 495.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-amino-N-[3-amino-2-ethenyl-5-(1H-indol-4-yl)phenyl]-7-(3,3-dimethylpiperidin-1-yl)-2-methylidenehepta-3,5-dienamide is sourced from PubChem (CID 89119966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).