(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid

C33H36N4O6 — CID 131894066

IUPAC(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CCNC3=O)c(C)n1
InChIInChI=1S/C33H36N4O6/c1-21-6-11-27(22(2)35-21)30(39)37-16-13-33(14-17-37)20-24-4-3-5-26(18-24)43-25-9-7-23(8-10-25)19-28(31(40)41)36-29(38)12-15-34-32(33)42/h3-11,18,28H,12-17,19-20H2,1-2H3,(H,34,42)(H,36,38)(H,40,41)/t28-/m0/s1
InChIKeyQBJQNPWBIYPBGQ-NDEPHWFRSA-N
MW584.67 g/mol
LogP3.59
Rot. Bonds2

About (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid

(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid (PubChem CID 131894066) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid.

Molecular Properties

Compound Name(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid
PubChem CID131894066
Molecular FormulaC33H36N4O6
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Name(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CCNC3=O)c(C)n1
InChIInChI=1S/C33H36N4O6/c1-21-6-11-27(22(2)35-21)30(39)37-16-13-33(14-17-37)20-24-4-3-5-26(18-24)43-25-9-7-23(8-10-25)19-28(31(40)41)36-29(38)12-15-34-32(33)42/h3-11,18,28H,12-17,19-20H2,1-2H3,(H,34,42)(H,36,38)(H,40,41)/t28-/m0/s1
InChIKeyQBJQNPWBIYPBGQ-NDEPHWFRSA-N
XLogP3.59
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid?
The IUPAC name of (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid (CID 131894066) is (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid.
What is the SMILES notation for (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid?
The canonical SMILES for (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid is Cc1ccc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CCNC3=O)c(C)n1.
What is the InChIKey of (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid?
The InChIKey is QBJQNPWBIYPBGQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-21-6-11-27(22(2)35-21)30(39)37-16-13-33(14-17-37)20-24-4-3-5-26(18-24)43-25-9-7-23(8-10-25)19-28(31(40)41)36-29(38)12-15-34-32(33)42/h3-11,18,28H,12-17,19-20H2,1-2H3,(H,34,42)(H,36,38)(H,40,41)/t28-/m0/s1.
What are the key properties of (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid?
(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid has a molecular weight of 584.67 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid is sourced from PubChem (CID 131894066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).