(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C29H29ClN4O4 — CID 98207755

IUPAC(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H29ClN4O4/c1-29-18-24(23-4-3-5-25(37-2)26(23)38-29)31-28(36)34(29)22-10-6-19(7-11-22)27(35)33-16-14-32(15-17-33)21-12-8-20(30)9-13-21/h3-13,24H,14-18H2,1-2H3,(H,31,36)/t24-,29+/m1/s1
InChIKeyVFEULTGTFSZQDV-GIGWZHCTSA-N
MW533.03 g/mol
LogP5.08
Rot. Bonds4

About (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98207755) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98207755
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H29ClN4O4/c1-29-18-24(23-4-3-5-25(37-2)26(23)38-29)31-28(36)34(29)22-10-6-19(7-11-22)27(35)33-16-14-32(15-17-33)21-12-8-20(30)9-13-21/h3-13,24H,14-18H2,1-2H3,(H,31,36)/t24-,29+/m1/s1
InChIKeyVFEULTGTFSZQDV-GIGWZHCTSA-N
XLogP5.08
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98207755) is (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is VFEULTGTFSZQDV-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-29-18-24(23-4-3-5-25(37-2)26(23)38-29)31-28(36)34(29)22-10-6-19(7-11-22)27(35)33-16-14-32(15-17-33)21-12-8-20(30)9-13-21/h3-13,24H,14-18H2,1-2H3,(H,31,36)/t24-,29+/m1/s1.
What are the key properties of (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 533.03 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).