methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate

C27H29N5O2 — CID 25204216

IUPACmethyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIInChI=1S/C27H29N5O2/c1-34-27(33)32-13-11-18(12-14-32)24-25-20(19-9-5-6-10-21(19)29-25)15-22(30-24)26-28-16-23(31-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,29-30H,11-15H2,1H3,(H,28,31)/t22-,24?/m1/s1
InChIKeyWLWPJGTZCVDLGP-LETIRJCYSA-N
MW455.56 g/mol
LogP4.96
Rot. Bonds3

About methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate

methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate (PubChem CID 25204216) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
PubChem CID25204216
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Namemethyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIInChI=1S/C27H29N5O2/c1-34-27(33)32-13-11-18(12-14-32)24-25-20(19-9-5-6-10-21(19)29-25)15-22(30-24)26-28-16-23(31-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,29-30H,11-15H2,1H3,(H,28,31)/t22-,24?/m1/s1
InChIKeyWLWPJGTZCVDLGP-LETIRJCYSA-N
XLogP4.96
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate (CID 25204216) is methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1.
What is the InChIKey of methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?
The InChIKey is WLWPJGTZCVDLGP-LETIRJCYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-34-27(33)32-13-11-18(12-14-32)24-25-20(19-9-5-6-10-21(19)29-25)15-22(30-24)26-28-16-23(31-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,29-30H,11-15H2,1H3,(H,28,31)/t22-,24?/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?
methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25204216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).