(1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C28H26ClNO3 — CID 126007030

IUPAC(1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C28H26ClNO3/c29-23-7-2-1-4-19(23)15-33-20-12-10-16(11-13-20)26-25-18-9-8-17(14-18)24(25)21-5-3-6-22(28(31)32)27(21)30-26/h1-7,10-13,17-18,24-26,30H,8-9,14-15H2,(H,31,32)/t17-,18-,24-,25+,26+/m0/s1
InChIKeyYTTCBNVALQIQPO-PWLKQHPYSA-N
MW459.97 g/mol
LogP6.91
Rot. Bonds5

About (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 126007030) has the molecular formula C28H26ClNO3 and a molecular weight of 459.97 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID126007030
Molecular FormulaC28H26ClNO3
Molecular Weight459.97 g/mol
Exact Mass459.16
IUPAC Name(1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C28H26ClNO3/c29-23-7-2-1-4-19(23)15-33-20-12-10-16(11-13-20)26-25-18-9-8-17(14-18)24(25)21-5-3-6-22(28(31)32)27(21)30-26/h1-7,10-13,17-18,24-26,30H,8-9,14-15H2,(H,31,32)/t17-,18-,24-,25+,26+/m0/s1
InChIKeyYTTCBNVALQIQPO-PWLKQHPYSA-N
XLogP6.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 126007030) is (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is O=C(O)c1cccc2c1N[C@H](c1ccc(OCc3ccccc3Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is YTTCBNVALQIQPO-PWLKQHPYSA-N. The full InChI is InChI=1S/C28H26ClNO3/c29-23-7-2-1-4-19(23)15-33-20-12-10-16(11-13-20)26-25-18-9-8-17(14-18)24(25)21-5-3-6-22(28(31)32)27(21)30-26/h1-7,10-13,17-18,24-26,30H,8-9,14-15H2,(H,31,32)/t17-,18-,24-,25+,26+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 459.97 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R,12S)-10-[4-[(2-chlorophenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 126007030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).