(3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one

C35H46Cl2N2O4Si — CID 66621664

IUPAC(3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC(N2CC[C@@H](Cc3c(Cl)cc(-c4ccc(C(=O)N5CC6CC5CO6)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C35H46Cl2N2O4Si/c1-35(2,3)44(4,5)43-28-12-10-26(11-13-28)38-15-14-24(34(38)41)16-30-31(36)17-25(18-32(30)37)22-6-8-23(9-7-22)33(40)39-20-29-19-27(39)21-42-29/h6-9,17-18,24,26-29H,10-16,19-21H2,1-5H3/t24-,26?,27?,28?,29?/m0/s1
InChIKeyHPARCUCAPJEPRR-NVRFBNCMSA-N
MW657.76 g/mol
LogP8.00
Rot. Bonds7

About (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one

(3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 66621664) has the molecular formula C35H46Cl2N2O4Si and a molecular weight of 657.76 g/mol. Its IUPAC name is (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID66621664
Molecular FormulaC35H46Cl2N2O4Si
Molecular Weight657.76 g/mol
Exact Mass656.26
IUPAC Name(3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC(N2CC[C@@H](Cc3c(Cl)cc(-c4ccc(C(=O)N5CC6CC5CO6)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C35H46Cl2N2O4Si/c1-35(2,3)44(4,5)43-28-12-10-26(11-13-28)38-15-14-24(34(38)41)16-30-31(36)17-25(18-32(30)37)22-6-8-23(9-7-22)33(40)39-20-29-19-27(39)21-42-29/h6-9,17-18,24,26-29H,10-16,19-21H2,1-5H3/t24-,26?,27?,28?,29?/m0/s1
InChIKeyHPARCUCAPJEPRR-NVRFBNCMSA-N
XLogP8.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one (CID 66621664) is (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)OC1CCC(N2CC[C@@H](Cc3c(Cl)cc(-c4ccc(C(=O)N5CC6CC5CO6)cc4)cc3Cl)C2=O)CC1.
What is the InChIKey of (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is HPARCUCAPJEPRR-NVRFBNCMSA-N. The full InChI is InChI=1S/C35H46Cl2N2O4Si/c1-35(2,3)44(4,5)43-28-12-10-26(11-13-28)38-15-14-24(34(38)41)16-30-31(36)17-25(18-32(30)37)22-6-8-23(9-7-22)33(40)39-20-29-19-27(39)21-42-29/h6-9,17-18,24,26-29H,10-16,19-21H2,1-5H3/t24-,26?,27?,28?,29?/m0/s1.
What are the key properties of (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one?
(3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 657.76 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 66621664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).