[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

C25H35N5O2 — CID 142032826

IUPAC[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
SMILESCC1CC[C@@H](C(C)C)C(OC(=O)NCCCCn2cnc3c(N)nc4ccccc4c32)C1
InChIInChI=1S/C25H35N5O2/c1-16(2)18-11-10-17(3)14-21(18)32-25(31)27-12-6-7-13-30-15-28-22-23(30)19-8-4-5-9-20(19)29-24(22)26/h4-5,8-9,15-18,21H,6-7,10-14H2,1-3H3,(H2,26,29)(H,27,31)/t17?,18-,21?/m0/s1
InChIKeyDRRNBPKYCFRNCR-WBTXTPOCSA-N
MW437.59 g/mol
LogP5.13
Rot. Bonds7

About [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (PubChem CID 142032826) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.

Molecular Properties

Compound Name[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
PubChem CID142032826
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
SMILESCC1CC[C@@H](C(C)C)C(OC(=O)NCCCCn2cnc3c(N)nc4ccccc4c32)C1
InChIInChI=1S/C25H35N5O2/c1-16(2)18-11-10-17(3)14-21(18)32-25(31)27-12-6-7-13-30-15-28-22-23(30)19-8-4-5-9-20(19)29-24(22)26/h4-5,8-9,15-18,21H,6-7,10-14H2,1-3H3,(H2,26,29)(H,27,31)/t17?,18-,21?/m0/s1
InChIKeyDRRNBPKYCFRNCR-WBTXTPOCSA-N
XLogP5.13
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The IUPAC name of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (CID 142032826) is [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.
What is the SMILES notation for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The canonical SMILES for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is CC1CC[C@@H](C(C)C)C(OC(=O)NCCCCn2cnc3c(N)nc4ccccc4c32)C1.
What is the InChIKey of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
The InChIKey is DRRNBPKYCFRNCR-WBTXTPOCSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-16(2)18-11-10-17(3)14-21(18)32-25(31)27-12-6-7-13-30-15-28-22-23(30)19-8-4-5-9-20(19)29-24(22)26/h4-5,8-9,15-18,21H,6-7,10-14H2,1-3H3,(H2,26,29)(H,27,31)/t17?,18-,21?/m0/s1.
What are the key properties of [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate has a molecular weight of 437.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is sourced from PubChem (CID 142032826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).