methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C27H30N10O2 — CID 155546066

IUPACmethyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(c2nnnn2C(C)(C)C)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C27H30N10O2/c1-27(2,3)37-24(32-33-34-37)23(35-12-14-36(15-13-35)26-28-10-7-11-29-26)22-21-18(16-20(31-22)25(38)39-4)17-8-5-6-9-19(17)30-21/h5-11,16,23,30H,12-15H2,1-4H3
InChIKeyKZSLWFIWQDVCRE-UHFFFAOYSA-N
MW526.61 g/mol
LogP2.95
Rot. Bonds5

About methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 155546066) has the molecular formula C27H30N10O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID155546066
Molecular FormulaC27H30N10O2
Molecular Weight526.61 g/mol
Exact Mass526.26
IUPAC Namemethyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C(c2nnnn2C(C)(C)C)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C27H30N10O2/c1-27(2,3)37-24(32-33-34-37)23(35-12-14-36(15-13-35)26-28-10-7-11-29-26)22-21-18(16-20(31-22)25(38)39-4)17-8-5-6-9-19(17)30-21/h5-11,16,23,30H,12-15H2,1-4H3
InChIKeyKZSLWFIWQDVCRE-UHFFFAOYSA-N
XLogP2.95
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 58266559
CID 58266559
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CID 58266579
CID 58266579
CID 118710523
CID 118710523
CID 118710524
CID 118710524
CID 118710525
CID 118710525
CID 118710527
CID 118710527
CID 11247947
CID 11247947
CID 54771763
CID 54771763
CID 57397331
CID 57397331
CID 76900625
CID 76900625
CID 57394913
CID 57394913

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 155546066) is methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C(c2nnnn2C(C)(C)C)N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KZSLWFIWQDVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2/c1-27(2,3)37-24(32-33-34-37)23(35-12-14-36(15-13-35)26-28-10-7-11-29-26)22-21-18(16-20(31-22)25(38)39-4)17-8-5-6-9-19(17)30-21/h5-11,16,23,30H,12-15H2,1-4H3.
What are the key properties of methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-tert-butyltetrazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 155546066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).