(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide

C27H23ClN6O6 — CID 58457004

IUPAC(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
SMILESC[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C27H23ClN6O6/c1-12-11-34-22-16(8-27(24(34)13(2)39-12)17(35)7-18(36)32-26(27)38)31-20-21(33-40-23(20)19(22)28)25(37)30-10-15-5-3-14(9-29)4-6-15/h3-6,12-13,24H,7-8,10-11H2,1-2H3,(H,30,37)(H,32,36,38)/t12-,13+,24-,27?/m1/s1
InChIKeyFJDGTFUWWBSMNL-NPQWPUCCSA-N
MW562.97 g/mol
LogP1.82
Rot. Bonds3

About (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide

(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide (PubChem CID 58457004) has the molecular formula C27H23ClN6O6 and a molecular weight of 562.97 g/mol. Its IUPAC name is (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide.

Molecular Properties

Compound Name(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
PubChem CID58457004
Molecular FormulaC27H23ClN6O6
Molecular Weight562.97 g/mol
Exact Mass562.14
IUPAC Name(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
SMILESC[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C27H23ClN6O6/c1-12-11-34-22-16(8-27(24(34)13(2)39-12)17(35)7-18(36)32-26(27)38)31-20-21(33-40-23(20)19(22)28)25(37)30-10-15-5-3-14(9-29)4-6-15/h3-6,12-13,24H,7-8,10-11H2,1-2H3,(H,30,37)(H,32,36,38)/t12-,13+,24-,27?/m1/s1
InChIKeyFJDGTFUWWBSMNL-NPQWPUCCSA-N
XLogP1.82
TPSA167.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.97
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide with MolForge

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Related Compounds

(4R,6S,7S)-N-benzyl-17-chloro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
CID 58457067
N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 87369017
4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile
CID 136653120
(2R,4S,4aS,5S)-8-bromo-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228610
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(3-methyl-1,2,4-triazol-1-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457120
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457125
(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide
CID 58847221
2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 58457159
(2'R,4'S,4'aS)-10'-fluoro-N-[(4-fluorophenyl)methyl]-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide;(2'R,4'S,4'aS)-N-[(4-fluorophenyl)methyl]-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide
CID 158757582
(2'R,4'S,4'aS)-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile
CID 58847060
(4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
CID 45381964
N-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 77272385

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?
The IUPAC name of (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide (CID 58457004) is (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide.
What is the SMILES notation for (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?
The canonical SMILES for (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide is C[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?
The InChIKey is FJDGTFUWWBSMNL-NPQWPUCCSA-N. The full InChI is InChI=1S/C27H23ClN6O6/c1-12-11-34-22-16(8-27(24(34)13(2)39-12)17(35)7-18(36)32-26(27)38)31-20-21(33-40-23(20)19(22)28)25(37)30-10-15-5-3-14(9-29)4-6-15/h3-6,12-13,24H,7-8,10-11H2,1-2H3,(H,30,37)(H,32,36,38)/t12-,13+,24-,27?/m1/s1.
What are the key properties of (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide?
(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide has a molecular weight of 562.97 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide is sourced from PubChem (CID 58457004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).