2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol

C24H34N6O3 — CID 139354803

IUPAC2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
SMILESCOc1ncc(C(C)(C)O)c2c1c1ncc(/C(=C(\C)N)N(C)N)cc1n2CC1CCOCC1
InChIInChI=1S/C24H34N6O3/c1-14(25)21(29(4)26)16-10-18-20(27-11-16)19-22(30(18)13-15-6-8-33-9-7-15)17(24(2,3)31)12-28-23(19)32-5/h10-12,15,31H,6-9,13,25-26H2,1-5H3/b21-14-
InChIKeyQESOKUGIJBKLLL-STZFKDTASA-N
MW454.58 g/mol
LogP2.70
Rot. Bonds6

About 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol

2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol (PubChem CID 139354803) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
PubChem CID139354803
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
SMILESCOc1ncc(C(C)(C)O)c2c1c1ncc(/C(=C(\C)N)N(C)N)cc1n2CC1CCOCC1
InChIInChI=1S/C24H34N6O3/c1-14(25)21(29(4)26)16-10-18-20(27-11-16)19-22(30(18)13-15-6-8-33-9-7-15)17(24(2,3)31)12-28-23(19)32-5/h10-12,15,31H,6-9,13,25-26H2,1-5H3/b21-14-
InChIKeyQESOKUGIJBKLLL-STZFKDTASA-N
XLogP2.70
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 138527891
(Z)-1-[amino(methyl)amino]-1-[10-chloro-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]prop-1-en-2-amine
CID 139354736
4-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol
CID 138527852
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-chloroethenyl]-8-chloro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene;ethane
CID 144877574
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
CID 144877538
2-[1-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidin-4-yl]propan-2-ol
CID 139354724
N-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2-dimethylpropanamide
CID 139354713
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
CID 144877531
(Z)-1-[amino(methyl)amino]-1-[11-morpholin-4-yl-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine;benzene
CID 145187623
(E)-2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]-2-[amino(methyl)amino]-1-methoxyethenamine;benzene;ethane
CID 145187501
1-[5-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]thiophen-2-yl]ethanone
CID 139354705
(Z)-1-[amino(methyl)amino]-1-[11-(2,6-dimethylthiomorpholin-4-yl)-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187572

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
The IUPAC name of 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol (CID 139354803) is 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol is COc1ncc(C(C)(C)O)c2c1c1ncc(/C(=C(\C)N)N(C)N)cc1n2CC1CCOCC1.
What is the InChIKey of 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
The InChIKey is QESOKUGIJBKLLL-STZFKDTASA-N. The full InChI is InChI=1S/C24H34N6O3/c1-14(25)21(29(4)26)16-10-18-20(27-11-16)19-22(30(18)13-15-6-8-33-9-7-15)17(24(2,3)31)12-28-23(19)32-5/h10-12,15,31H,6-9,13,25-26H2,1-5H3/b21-14-.
What are the key properties of 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol?
2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol has a molecular weight of 454.58 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol is sourced from PubChem (CID 139354803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).