methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate

C26H30N6O2 — CID 71655817

IUPACmethyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccnc3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C26H30N6O2/c1-34-26(33)19-8-9-20-21(16-19)29-25-23(20)24(28-11-6-14-32-12-3-2-4-13-32)30-22(31-25)15-18-7-5-10-27-17-18/h5,7-10,16-17H,2-4,6,11-15H2,1H3,(H2,28,29,30,31)
InChIKeyMKUSGEIYPPGDMJ-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.17
Rot. Bonds8

About methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71655817) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71655817
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Namemethyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccnc3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C26H30N6O2/c1-34-26(33)19-8-9-20-21(16-19)29-25-23(20)24(28-11-6-14-32-12-3-2-4-13-32)30-22(31-25)15-18-7-5-10-27-17-18/h5,7-10,16-17H,2-4,6,11-15H2,1H3,(H2,28,29,30,31)
InChIKeyMKUSGEIYPPGDMJ-UHFFFAOYSA-N
XLogP4.17
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71655817) is methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccnc3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is MKUSGEIYPPGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-34-26(33)19-8-9-20-21(16-19)29-25-23(20)24(28-11-6-14-32-12-3-2-4-13-32)30-22(31-25)15-18-7-5-10-27-17-18/h5,7-10,16-17H,2-4,6,11-15H2,1H3,(H2,28,29,30,31).
What are the key properties of methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71655817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).