(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C24H30ClN5O4 — CID 133066241

IUPAC(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)n1
InChIInChI=1S/C24H30ClN5O4/c1-15(2)20-14-34-21-7-6-17(25)12-18(21)23(32)27-9-4-5-11-30(13-22(31)29-20)24(33)19-8-10-26-16(3)28-19/h6-8,10,12,15,20H,4-5,9,11,13-14H2,1-3H3,(H,27,32)(H,29,31)/t20-/m1/s1
InChIKeyUTIUNTSDMBYNDH-HXUWFJFHSA-N
MW487.99 g/mol
LogP2.62
Rot. Bonds2

About (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066241) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133066241
Molecular FormulaC24H30ClN5O4
Molecular Weight487.99 g/mol
Exact Mass487.20
IUPAC Name(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)n1
InChIInChI=1S/C24H30ClN5O4/c1-15(2)20-14-34-21-7-6-17(25)12-18(21)23(32)27-9-4-5-11-30(13-22(31)29-20)24(33)19-8-10-26-16(3)28-19/h6-8,10,12,15,20H,4-5,9,11,13-14H2,1-3H3,(H,27,32)(H,29,31)/t20-/m1/s1
InChIKeyUTIUNTSDMBYNDH-HXUWFJFHSA-N
XLogP2.62
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-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

(4R)-17-chloro-4-propan-2-yl-8-(pyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067601
(4R)-17-chloro-8-(2-methylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069235
(4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064458
(4S)-17-chloro-8-(3-chlorobenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065969
(4R)-17-chloro-8-(4-methoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072130
(4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067426
(4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067458
(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067334
(4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069409
(4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067442
(4S)-17-chloro-8-(3-phenylpropanoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065929
(4S)-17-chloro-4-methyl-8-(2-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133071935

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066241) is (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)n1.
What is the InChIKey of (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is UTIUNTSDMBYNDH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30ClN5O4/c1-15(2)20-14-34-21-7-6-17(25)12-18(21)23(32)27-9-4-5-11-30(13-22(31)29-20)24(33)19-8-10-26-16(3)28-19/h6-8,10,12,15,20H,4-5,9,11,13-14H2,1-3H3,(H,27,32)(H,29,31)/t20-/m1/s1.
What are the key properties of (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 487.99 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).