[3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol

C22H28N4O2 — CID 138527836

IUPAC[3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol
SMILESCN/C(=C(/C)N)c1cnc2c3ccc(CO)cc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C22H28N4O2/c1-14(23)21(24-2)17-10-20-22(25-11-17)18-4-3-16(13-27)9-19(18)26(20)12-15-5-7-28-8-6-15/h3-4,9-11,15,24,27H,5-8,12-13,23H2,1-2H3/b21-14-
InChIKeyPEWUKKWXMVUTMX-STZFKDTASA-N
MW380.49 g/mol
LogP2.97
Rot. Bonds5

About [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol

[3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol (PubChem CID 138527836) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol.

Molecular Properties

Compound Name[3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol
PubChem CID138527836
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol
SMILESCN/C(=C(/C)N)c1cnc2c3ccc(CO)cc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C22H28N4O2/c1-14(23)21(24-2)17-10-20-22(25-11-17)18-4-3-16(13-27)9-19(18)26(20)12-15-5-7-28-8-6-15/h3-4,9-11,15,24,27H,5-8,12-13,23H2,1-2H3/b21-14-
InChIKeyPEWUKKWXMVUTMX-STZFKDTASA-N
XLogP2.97
TPSA85.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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-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
(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
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-[(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-[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
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
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
3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol
CID 144877553

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol?
The IUPAC name of [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol (CID 138527836) is [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol.
What is the SMILES notation for [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol?
The canonical SMILES for [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol is CN/C(=C(/C)N)c1cnc2c3ccc(CO)cc3n(CC3CCOCC3)c2c1.
What is the InChIKey of [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol?
The InChIKey is PEWUKKWXMVUTMX-STZFKDTASA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14(23)21(24-2)17-10-20-22(25-11-17)18-4-3-16(13-27)9-19(18)26(20)12-15-5-7-28-8-6-15/h3-4,9-11,15,24,27H,5-8,12-13,23H2,1-2H3/b21-14-.
What are the key properties of [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol?
[3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol has a molecular weight of 380.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-amino-1-(methylamino)prop-1-enyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]methanol is sourced from PubChem (CID 138527836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).