methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C25H33N5O2 — CID 138630881

IUPACmethyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESC/C=C\C(=C/C)Cc1nc(NCCCC(C)(C)N)c2c(n1)[nH]c1cc(C(=O)OC)ccc12
InChIInChI=1S/C25H33N5O2/c1-6-9-16(7-2)14-20-29-22(27-13-8-12-25(3,4)26)21-18-11-10-17(24(31)32-5)15-19(18)28-23(21)30-20/h6-7,9-11,15H,8,12-14,26H2,1-5H3,(H2,27,28,29,30)/b9-6-,16-7+
InChIKeyQHPAVDXODYECQV-ATPUMGGESA-N
MW435.57 g/mol
LogP4.89
Rot. Bonds9

About methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 138630881) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID138630881
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Namemethyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESC/C=C\C(=C/C)Cc1nc(NCCCC(C)(C)N)c2c(n1)[nH]c1cc(C(=O)OC)ccc12
InChIInChI=1S/C25H33N5O2/c1-6-9-16(7-2)14-20-29-22(27-13-8-12-25(3,4)26)21-18-11-10-17(24(31)32-5)15-19(18)28-23(21)30-20/h6-7,9-11,15H,8,12-14,26H2,1-5H3,(H2,27,28,29,30)/b9-6-,16-7+
InChIKeyQHPAVDXODYECQV-ATPUMGGESA-N
XLogP4.89
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 138630881) is methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is C/C=C\C(=C/C)Cc1nc(NCCCC(C)(C)N)c2c(n1)[nH]c1cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is QHPAVDXODYECQV-ATPUMGGESA-N. The full InChI is InChI=1S/C25H33N5O2/c1-6-9-16(7-2)14-20-29-22(27-13-8-12-25(3,4)26)21-18-11-10-17(24(31)32-5)15-19(18)28-23(21)30-20/h6-7,9-11,15H,8,12-14,26H2,1-5H3,(H2,27,28,29,30)/b9-6-,16-7+.
What are the key properties of methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 138630881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).