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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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).