tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate

C28H33N3O3 — CID 90910227

IUPACtert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
SMILESCc1ccc2c(c1)c1c(n2-c2ccc(CC3(NC(=O)OC(C)(C)C)CC3)cc2)C(=O)N(C)CC1
InChIInChI=1S/C28H33N3O3/c1-18-6-11-23-22(16-18)21-12-15-30(5)25(32)24(21)31(23)20-9-7-19(8-10-20)17-28(13-14-28)29-26(33)34-27(2,3)4/h6-11,16H,12-15,17H2,1-5H3,(H,29,33)
InChIKeyRQZWYZIDMXEYQH-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate

tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate (PubChem CID 90910227) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
PubChem CID90910227
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
SMILESCc1ccc2c(c1)c1c(n2-c2ccc(CC3(NC(=O)OC(C)(C)C)CC3)cc2)C(=O)N(C)CC1
InChIInChI=1S/C28H33N3O3/c1-18-6-11-23-22(16-18)21-12-15-30(5)25(32)24(21)31(23)20-9-7-19(8-10-20)17-28(13-14-28)29-26(33)34-27(2,3)4/h6-11,16H,12-15,17H2,1-5H3,(H,29,33)
InChIKeyRQZWYZIDMXEYQH-UHFFFAOYSA-N
XLogP5.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate (CID 90910227) is tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate is Cc1ccc2c(c1)c1c(n2-c2ccc(CC3(NC(=O)OC(C)(C)C)CC3)cc2)C(=O)N(C)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
The InChIKey is RQZWYZIDMXEYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18-6-11-23-22(16-18)21-12-15-30(5)25(32)24(21)31(23)20-9-7-19(8-10-20)17-28(13-14-28)29-26(33)34-27(2,3)4/h6-11,16H,12-15,17H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 90910227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).