(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C30H40ClN9O4 — CID 137344026

IUPAC(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
SMILESCc1nc2n(n1)CC(=O)NCCCN(C(=O)c1nn(C)cc1Cl)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H40ClN9O4/c1-19(2)26-28-33-20(3)36-40(28)18-25(42)32-13-9-15-39(30(44)27-22(31)17-38(4)37-27)14-8-12-24(41)34-23(29(43)35-26)16-21-10-6-5-7-11-21/h5-7,10-11,17,19,23,26H,8-9,12-16,18H2,1-4H3,(H,32,42)(H,34,41)(H,35,43)/t23-,26+/m1/s1
InChIKeyYHKHHOGNJRHKKJ-BVAGGSTKSA-N
MW626.16 g/mol
LogP1.96
Rot. Bonds4

About (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137344026) has the molecular formula C30H40ClN9O4 and a molecular weight of 626.16 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

Compound Name(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
PubChem CID137344026
Molecular FormulaC30H40ClN9O4
Molecular Weight626.16 g/mol
Exact Mass625.29
IUPAC Name(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
SMILESCc1nc2n(n1)CC(=O)NCCCN(C(=O)c1nn(C)cc1Cl)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H40ClN9O4/c1-19(2)26-28-33-20(3)36-40(28)18-25(42)32-13-9-15-39(30(44)27-22(31)17-38(4)37-27)14-8-12-24(41)34-23(29(43)35-26)16-21-10-6-5-7-11-21/h5-7,10-11,17,19,23,26H,8-9,12-16,18H2,1-4H3,(H,32,42)(H,34,41)(H,35,43)/t23-,26+/m1/s1
InChIKeyYHKHHOGNJRHKKJ-BVAGGSTKSA-N
XLogP1.96
TPSA156.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.16
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione with MolForge

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Related Compounds

(14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137342157
(14R,17S)-14-benzyl-8-(2-chloro-6-fluoro-3-methylbenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345438
(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345530
(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137337901
(14R,17S)-14-benzyl-8-[1-(methoxymethyl)cyclobutanecarbonyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137338754
(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137339646
(13S,16R,19S)-16-benzyl-7-(cyclopropanecarbonyl)-13,22-dimethyl-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137339950
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-(3-methyl-1-propylpyrazole-4-carbonyl)-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137344510
(14R,17S)-14-benzyl-8-[2-(4-ethoxyphenyl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137341869
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[(2S)-5-oxopyrrolidine-2-carbonyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137341299
(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137334721
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-(2-methylpyrazolo[1,5-b]pyridazine-3-carbonyl)-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 138383537

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The IUPAC name of (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137344026) is (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.
What is the SMILES notation for (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The canonical SMILES for (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1nn(C)cc1Cl)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The InChIKey is YHKHHOGNJRHKKJ-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H40ClN9O4/c1-19(2)26-28-33-20(3)36-40(28)18-25(42)32-13-9-15-39(30(44)27-22(31)17-38(4)37-27)14-8-12-24(41)34-23(29(43)35-26)16-21-10-6-5-7-11-21/h5-7,10-11,17,19,23,26H,8-9,12-16,18H2,1-4H3,(H,32,42)(H,34,41)(H,35,43)/t23-,26+/m1/s1.
What are the key properties of (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 626.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137344026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).