2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C30H38N6O3 — CID 144877585

About 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 144877585) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 144877585
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: COc1cccnc1C(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(/C(=C(\C)N)N(C)N)cc21
• InChI: InChI=1S/C30H38N6O3/c1-18(31)28(35(4)32)20-15-24-26(34-17-20)22-9-8-21(30(2,3)37)16-23(22)36(24)29(19-10-13-39-14-11-19)27-25(38-5)7-6-12-33-27/h6-9,12,15-17,19,29,37H,10-11,13-14,31-32H2,1-5H3/b28-18-
• InChIKey: KEOWSEMQKSRXEL-VEILYXNESA-N
• XLogP: 4.29
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 144877585) is 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1cccnc1C(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(/C(=C(\C)N)N(C)N)cc21.

What is the InChIKey of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is KEOWSEMQKSRXEL-VEILYXNESA-N. The full InChI is InChI=1S/C30H38N6O3/c1-18(31)28(35(4)32)20-15-24-26(34-17-20)22-9-8-21(30(2,3)37)16-23(22)36(24)29(19-10-13-39-14-11-19)27-25(38-5)7-6-12-33-27/h6-9,12,15-17,19,29,37H,10-11,13-14,31-32H2,1-5H3/b28-18-.

What are the key properties of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 530.67 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 144877585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).