2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid

C31H39N3O6 — CID 167110521

IUPAC2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CC3(C2)CC(C(=O)O)C3)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1
InChIInChI=1S/C31H39N3O6/c1-30(6-3-7-30)16-33-28(36)25-17-4-5-18(8-17)26(25)34-27(35)22-10-23(19(15-32)9-24(22)39-2)40-21-13-31(14-21)11-20(12-31)29(37)38/h9-10,17-18,20-21,25-26H,3-8,11-14,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyILVKSSRXYCLGRL-UHFFFAOYSA-N
MW549.67 g/mol
LogP4.04
Rot. Bonds9

About 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid

2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 167110521) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid
PubChem CID167110521
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Name2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CC3(C2)CC(C(=O)O)C3)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1
InChIInChI=1S/C31H39N3O6/c1-30(6-3-7-30)16-33-28(36)25-17-4-5-18(8-17)26(25)34-27(35)22-10-23(19(15-32)9-24(22)39-2)40-21-13-31(14-21)11-20(12-31)29(37)38/h9-10,17-18,20-21,25-26H,3-8,11-14,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyILVKSSRXYCLGRL-UHFFFAOYSA-N
XLogP4.04
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid (CID 167110521) is 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid is COc1cc(C#N)c(OC2CC3(C2)CC(C(=O)O)C3)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1.
What is the InChIKey of 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is ILVKSSRXYCLGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-30(6-3-7-30)16-33-28(36)25-17-4-5-18(8-17)26(25)34-27(35)22-10-23(19(15-32)9-24(22)39-2)40-21-13-31(14-21)11-20(12-31)29(37)38/h9-10,17-18,20-21,25-26H,3-8,11-14,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38).
What are the key properties of 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid?
2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 549.67 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 167110521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).