methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate

C29H35N5O2 — CID 71714992

IUPACmethyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCCN(CCCN1CCCCC1)c1nc(Cc2ccccc2)nc2[nH]c3cc(C(=O)OC)ccc3c12
InChIInChI=1S/C29H35N5O2/c1-3-34(18-10-17-33-15-8-5-9-16-33)28-26-23-14-13-22(29(35)36-2)20-24(23)30-27(26)31-25(32-28)19-21-11-6-4-7-12-21/h4,6-7,11-14,20H,3,5,8-10,15-19H2,1-2H3,(H,30,31,32)
InChIKeyXUXBONJDGJJHBX-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.19
Rot. Bonds9

About methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714992) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714992
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Namemethyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCCN(CCCN1CCCCC1)c1nc(Cc2ccccc2)nc2[nH]c3cc(C(=O)OC)ccc3c12
InChIInChI=1S/C29H35N5O2/c1-3-34(18-10-17-33-15-8-5-9-16-33)28-26-23-14-13-22(29(35)36-2)20-24(23)30-27(26)31-25(32-28)19-21-11-6-4-7-12-21/h4,6-7,11-14,20H,3,5,8-10,15-19H2,1-2H3,(H,30,31,32)
InChIKeyXUXBONJDGJJHBX-UHFFFAOYSA-N
XLogP5.19
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714992) is methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate is CCN(CCCN1CCCCC1)c1nc(Cc2ccccc2)nc2[nH]c3cc(C(=O)OC)ccc3c12.
What is the InChIKey of methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is XUXBONJDGJJHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-3-34(18-10-17-33-15-8-5-9-16-33)28-26-23-14-13-22(29(35)36-2)20-24(23)30-27(26)31-25(32-28)19-21-11-6-4-7-12-21/h4,6-7,11-14,20H,3,5,8-10,15-19H2,1-2H3,(H,30,31,32).
What are the key properties of methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).