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

C31H33N5O2 — CID 71714953

IUPACmethyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccc4ccccc4c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C31H33N5O2/c1-38-31(37)24-12-13-25-26(20-24)33-30-28(25)29(32-14-7-17-36-15-5-2-6-16-36)34-27(35-30)19-21-10-11-22-8-3-4-9-23(22)18-21/h3-4,8-13,18,20H,2,5-7,14-17,19H2,1H3,(H2,32,33,34,35)
InChIKeyKUGHXRARARVIGN-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.93
Rot. Bonds8

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

methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714953) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714953
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Namemethyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccc4ccccc4c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C31H33N5O2/c1-38-31(37)24-12-13-25-26(20-24)33-30-28(25)29(32-14-7-17-36-15-5-2-6-16-36)34-27(35-30)19-21-10-11-22-8-3-4-9-23(22)18-21/h3-4,8-13,18,20H,2,5-7,14-17,19H2,1H3,(H2,32,33,34,35)
InChIKeyKUGHXRARARVIGN-UHFFFAOYSA-N
XLogP5.93
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.93
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 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714953) is methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccc4ccccc4c3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is KUGHXRARARVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-38-31(37)24-12-13-25-26(20-24)33-30-28(25)29(32-14-7-17-36-15-5-2-6-16-36)34-27(35-30)19-21-10-11-22-8-3-4-9-23(22)18-21/h3-4,8-13,18,20H,2,5-7,14-17,19H2,1H3,(H2,32,33,34,35).
What are the key properties of methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).