(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C29H36ClN5O4 — CID 133066403

IUPAC(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1nc2ccccn2c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC(=O)C1
InChIInChI=1S/C29H36ClN5O4/c1-19(2)14-22-18-39-25-10-9-21(30)15-23(25)29(38)31-11-5-7-12-34(17-27(36)33-22)28(37)16-24-20(3)32-26-8-4-6-13-35(24)26/h4,6,8-10,13,15,19,22H,5,7,11-12,14,16-18H2,1-3H3,(H,31,38)(H,33,36)/t22-/m1/s1
InChIKeyHPVJNKYYGLISOT-JOCHJYFZSA-N
MW554.09 g/mol
LogP3.80
Rot. Bonds4

About (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066403) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133066403
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Name(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1nc2ccccn2c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC(=O)C1
InChIInChI=1S/C29H36ClN5O4/c1-19(2)14-22-18-39-25-10-9-21(30)15-23(25)29(38)31-11-5-7-12-34(17-27(36)33-22)28(37)16-24-20(3)32-26-8-4-6-13-35(24)26/h4,6,8-10,13,15,19,22H,5,7,11-12,14,16-18H2,1-3H3,(H,31,38)(H,33,36)/t22-/m1/s1
InChIKeyHPVJNKYYGLISOT-JOCHJYFZSA-N
XLogP3.80
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

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Related Compounds

(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066615
(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066596
(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067692
(4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066479
(4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066461
(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067493
(4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064478
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066404
(4R)-17-chloro-8-(3,5-difluorobenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070235
(4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070390
(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066600
(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064344

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066403) is (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1nc2ccccn2c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](CC(C)C)NC(=O)C1.
What is the InChIKey of (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is HPVJNKYYGLISOT-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-19(2)14-22-18-39-25-10-9-21(30)15-23(25)29(38)31-11-5-7-12-34(17-27(36)33-22)28(37)16-24-20(3)32-26-8-4-6-13-35(24)26/h4,6,8-10,13,15,19,22H,5,7,11-12,14,16-18H2,1-3H3,(H,31,38)(H,33,36)/t22-/m1/s1.
What are the key properties of (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 554.09 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).