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

C26H37N5O2 — CID 138527852

IUPAC4-[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
SMILESC/C(N)=C(\c1cnc2c3cc(CCC(C)(C)O)ccc3n(CC3CCOCC3)c2c1)N(C)N
InChIInChI=1S/C26H37N5O2/c1-17(27)25(30(4)28)20-14-23-24(29-15-20)21-13-18(7-10-26(2,3)32)5-6-22(21)31(23)16-19-8-11-33-12-9-19/h5-6,13-15,19,32H,7-12,16,27-28H2,1-4H3/b25-17-
InChIKeyNXSFSDSEHMCUJB-UQQQWYQISA-N
MW451.62 g/mol
LogP3.77
Rot. Bonds7

About 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

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 (PubChem CID 138527852) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID138527852
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name4-[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
SMILESC/C(N)=C(\c1cnc2c3cc(CCC(C)(C)O)ccc3n(CC3CCOCC3)c2c1)N(C)N
InChIInChI=1S/C26H37N5O2/c1-17(27)25(30(4)28)20-14-23-24(29-15-20)21-13-18(7-10-26(2,3)32)5-6-22(21)31(23)16-19-8-11-33-12-9-19/h5-6,13-15,19,32H,7-12,16,27-28H2,1-4H3/b25-17-
InChIKeyNXSFSDSEHMCUJB-UQQQWYQISA-N
XLogP3.77
TPSA102.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
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
(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
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
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
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-[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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(N)=C(\c1cnc2c3cc(CCC(C)(C)O)ccc3n(CC3CCOCC3)c2c1)N(C)N.
What is the InChIKey of 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?
The InChIKey is NXSFSDSEHMCUJB-UQQQWYQISA-N. The full InChI is InChI=1S/C26H37N5O2/c1-17(27)25(30(4)28)20-14-23-24(29-15-20)21-13-18(7-10-26(2,3)32)5-6-22(21)31(23)16-19-8-11-33-12-9-19/h5-6,13-15,19,32H,7-12,16,27-28H2,1-4H3/b25-17-.
What are the key properties of 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?
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 has a molecular weight of 451.62 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138527852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).