ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate

C19H22N4O3 — CID 664591

IUPACethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1
InChIInChI=1S/C19H22N4O3/c1-3-26-19(24)12-7-9-23(10-8-12)18-17-16(20-11-21-18)15-13(22-17)5-4-6-14(15)25-2/h4-6,11-12,22H,3,7-10H2,1-2H3
InChIKeyNPKGYJRXDVCCIX-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds4

About ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate

ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate (PubChem CID 664591) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate
PubChem CID664591
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1
InChIInChI=1S/C19H22N4O3/c1-3-26-19(24)12-7-9-23(10-8-12)18-17-16(20-11-21-18)15-13(22-17)5-4-6-14(15)25-2/h4-6,11-12,22H,3,7-10H2,1-2H3
InChIKeyNPKGYJRXDVCCIX-UHFFFAOYSA-N
XLogP2.90
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 943305
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CID 945500
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CID 2015821
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CID 2021324
CID 2021324

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate (CID 664591) is ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1.
What is the InChIKey of ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate?
The InChIKey is NPKGYJRXDVCCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-26-19(24)12-7-9-23(10-8-12)18-17-16(20-11-21-18)15-13(22-17)5-4-6-14(15)25-2/h4-6,11-12,22H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate?
ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 664591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).