[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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate

C37H57N5O4+2 — CID 123233560

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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate
SMILESCc1ccc2c(c1)c1c(n2CCC2=[C+]N(COC(=O)N(C(C)C)C(C)C)C(C)C=C2)CC[N+](C)(COC(=O)N(C(C)C)C(C)C)C1
InChIInChI=1S/C37H57N5O4/c1-25(2)40(26(3)4)36(43)45-23-38-21-31(14-13-30(38)10)16-18-39-34-15-12-29(9)20-32(34)33-22-42(11,19-17-35(33)39)24-46-37(44)41(27(5)6)28(7)8/h12-15,20,25-28,30H,16-19,22-24H2,1-11H3/q+2
InChIKeyDJAZYTISXWBNAX-UHFFFAOYSA-N
MW635.89 g/mol
LogP7.22
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]-2-methyl-2,6-dihydropyridin-6-ylium-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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate (PubChem CID 123233560) has the molecular formula C37H57N5O4+2 and a molecular weight of 635.89 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]-2-methyl-2,6-dihydropyridin-6-ylium-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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate
PubChem CID123233560
Molecular FormulaC37H57N5O4+2
Molecular Weight635.89 g/mol
Exact Mass635.44
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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate
SMILESCc1ccc2c(c1)c1c(n2CCC2=[C+]N(COC(=O)N(C(C)C)C(C)C)C(C)C=C2)CC[N+](C)(COC(=O)N(C(C)C)C(C)C)C1
InChIInChI=1S/C37H57N5O4/c1-25(2)40(26(3)4)36(43)45-23-38-21-31(14-13-30(38)10)16-18-39-34-15-12-29(9)20-32(34)33-22-42(11,19-17-35(33)39)24-46-37(44)41(27(5)6)28(7)8/h12-15,20,25-28,30H,16-19,22-24H2,1-11H3/q+2
InChIKeyDJAZYTISXWBNAX-UHFFFAOYSA-N
XLogP7.22
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.89
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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]-2-methyl-2,6-dihydropyridin-6-ylium-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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate (CID 123233560) 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]-2-methyl-2,6-dihydropyridin-6-ylium-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]-2-methyl-2,6-dihydropyridin-6-ylium-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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate is Cc1ccc2c(c1)c1c(n2CCC2=[C+]N(COC(=O)N(C(C)C)C(C)C)C(C)C=C2)CC[N+](C)(COC(=O)N(C(C)C)C(C)C)C1.
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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The InChIKey is DJAZYTISXWBNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N5O4/c1-25(2)40(26(3)4)36(43)45-23-38-21-31(14-13-30(38)10)16-18-39-34-15-12-29(9)20-32(34)33-22-42(11,19-17-35(33)39)24-46-37(44)41(27(5)6)28(7)8/h12-15,20,25-28,30H,16-19,22-24H2,1-11H3/q+2.
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]-2-methyl-2,6-dihydropyridin-6-ylium-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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate has a molecular weight of 635.89 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 123233560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).