methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C20H25N5O2 — CID 71714933

IUPACmethyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN3CCCCC3)c12
InChIInChI=1S/C20H25N5O2/c1-27-20(26)14-6-7-15-16(12-14)24-19-17(15)18(22-13-23-19)21-8-5-11-25-9-3-2-4-10-25/h6-7,12-13H,2-5,8-11H2,1H3,(H2,21,22,23,24)
InChIKeySIBCJMZHJZDUNK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.19
Rot. Bonds6

About methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714933) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714933
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Namemethyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN3CCCCC3)c12
InChIInChI=1S/C20H25N5O2/c1-27-20(26)14-6-7-15-16(12-14)24-19-17(15)18(22-13-23-19)21-8-5-11-25-9-3-2-4-10-25/h6-7,12-13H,2-5,8-11H2,1H3,(H2,21,22,23,24)
InChIKeySIBCJMZHJZDUNK-UHFFFAOYSA-N
XLogP3.19
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714933) is methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is SIBCJMZHJZDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-27-20(26)14-6-7-15-16(12-14)24-19-17(15)18(22-13-23-19)21-8-5-11-25-9-3-2-4-10-25/h6-7,12-13H,2-5,8-11H2,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).