(2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

C30H32ClFN4O2 — CID 10208879

IUPAC(2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccccc1Cl)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C30H32ClFN4O2/c31-26-4-1-2-5-27(26)34-29(37)28-6-3-13-35(28)30(38)33-23-16-24-11-12-25(17-23)36(24)18-19-7-8-21-15-22(32)10-9-20(21)14-19/h1-2,4-5,7-10,14-15,23-25,28H,3,6,11-13,16-18H2,(H,33,38)(H,34,37)/t23?,24?,25?,28-/m0/s1
InChIKeyWVSKHPCDRYCNDK-PDWMXFOJSA-N
MW535.06 g/mol
LogP5.94
Rot. Bonds5

About (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 10208879) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID10208879
Molecular FormulaC30H32ClFN4O2
Molecular Weight535.06 g/mol
Exact Mass534.22
IUPAC Name(2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccccc1Cl)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C30H32ClFN4O2/c31-26-4-1-2-5-27(26)34-29(37)28-6-3-13-35(28)30(38)33-23-16-24-11-12-25(17-23)36(24)18-19-7-8-21-15-22(32)10-9-20(21)14-19/h1-2,4-5,7-10,14-15,23-25,28H,3,6,11-13,16-18H2,(H,33,38)(H,34,37)/t23?,24?,25?,28-/m0/s1
InChIKeyWVSKHPCDRYCNDK-PDWMXFOJSA-N
XLogP5.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (CID 10208879) is (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1ccccc1Cl)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is WVSKHPCDRYCNDK-PDWMXFOJSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c31-26-4-1-2-5-27(26)34-29(37)28-6-3-13-35(28)30(38)33-23-16-24-11-12-25(17-23)36(24)18-19-7-8-21-15-22(32)10-9-20(21)14-19/h1-2,4-5,7-10,14-15,23-25,28H,3,6,11-13,16-18H2,(H,33,38)(H,34,37)/t23?,24?,25?,28-/m0/s1.
What are the key properties of (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 535.06 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(2-chlorophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10208879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).