[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate

C39H61N4O4+ — CID 163833005

IUPAC[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate
SMILESCC1=CC=C(CCn2c3c(c4cc(C)ccc42)C[N+](C)(COC(=O)N(C(C)C)C(C)C)CC3)CC1(C)COC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C39H61N4O4/c1-26(2)41(27(3)4)37(44)46-24-39(11)22-32(15-14-31(39)10)17-19-40-35-16-13-30(9)21-33(35)34-23-43(12,20-18-36(34)40)25-47-38(45)42(28(5)6)29(7)8/h13-16,21,26-29H,17-20,22-25H2,1-12H3/q+1
InChIKeyGCDSQTHRBKVHIL-UHFFFAOYSA-N
MW649.94 g/mol
LogP8.59
Rot. Bonds11

About [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate

[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate (PubChem CID 163833005) has the molecular formula C39H61N4O4+ and a molecular weight of 649.94 g/mol. Its IUPAC name is [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate
PubChem CID163833005
Molecular FormulaC39H61N4O4+
Molecular Weight649.94 g/mol
Exact Mass649.47
IUPAC Name[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate
SMILESCC1=CC=C(CCn2c3c(c4cc(C)ccc42)C[N+](C)(COC(=O)N(C(C)C)C(C)C)CC3)CC1(C)COC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C39H61N4O4/c1-26(2)41(27(3)4)37(44)46-24-39(11)22-32(15-14-31(39)10)17-19-40-35-16-13-30(9)21-33(35)34-23-43(12,20-18-36(34)40)25-47-38(45)42(28(5)6)29(7)8/h13-16,21,26-29H,17-20,22-25H2,1-12H3/q+1
InChIKeyGCDSQTHRBKVHIL-UHFFFAOYSA-N
XLogP8.59
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.94
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate (CID 163833005) is [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate is CC1=CC=C(CCn2c3c(c4cc(C)ccc42)C[N+](C)(COC(=O)N(C(C)C)C(C)C)CC3)CC1(C)COC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The InChIKey is GCDSQTHRBKVHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N4O4/c1-26(2)41(27(3)4)37(44)46-24-39(11)22-32(15-14-31(39)10)17-19-40-35-16-13-30(9)21-33(35)34-23-43(12,20-18-36(34)40)25-47-38(45)42(28(5)6)29(7)8/h13-16,21,26-29H,17-20,22-25H2,1-12H3/q+1.
What are the key properties of [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate?
[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate has a molecular weight of 649.94 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]methyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 163833005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).