(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

C31H39ClN4O5 — CID 169411083

IUPAC(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCc1ccc2cc1CCCNC(=O)CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C31H39ClN4O5/c1-19-7-8-23-16-22(19)6-4-15-33-26(38)18-36(17-20(2)34-29(40)27(21(3)37)35-28(23)39)30(41)31(13-5-14-31)24-9-11-25(32)12-10-24/h7-12,16,20-21,27,37H,4-6,13-15,17-18H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t20-,21-,27+/m1/s1
InChIKeyYJNIWZDSIJXWFM-GNMOFYLKSA-N
MW583.13 g/mol
LogP2.65
Rot. Bonds3

About (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (PubChem CID 169411083) has the molecular formula C31H39ClN4O5 and a molecular weight of 583.13 g/mol. Its IUPAC name is (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.

Molecular Properties

Compound Name(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
PubChem CID169411083
Molecular FormulaC31H39ClN4O5
Molecular Weight583.13 g/mol
Exact Mass582.26
IUPAC Name(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCc1ccc2cc1CCCNC(=O)CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C31H39ClN4O5/c1-19-7-8-23-16-22(19)6-4-15-33-26(38)18-36(17-20(2)34-29(40)27(21(3)37)35-28(23)39)30(41)31(13-5-14-31)24-9-11-25(32)12-10-24/h7-12,16,20-21,27,37H,4-6,13-15,17-18H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t20-,21-,27+/m1/s1
InChIKeyYJNIWZDSIJXWFM-GNMOFYLKSA-N
XLogP2.65
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.13
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione with MolForge

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Related Compounds

5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile
CID 169422516
methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate
CID 169421168
[1-(4-chlorophenyl)cyclobutyl]-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 70898167
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
(13S)-8-[2-(3,4-difluorophenyl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154822589
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818392
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154566275
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154816849
4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one
CID 62897383
(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154816714
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154567839

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The IUPAC name of (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (CID 169411083) is (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.
What is the SMILES notation for (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The canonical SMILES for (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is Cc1ccc2cc1CCCNC(=O)CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The InChIKey is YJNIWZDSIJXWFM-GNMOFYLKSA-N. The full InChI is InChI=1S/C31H39ClN4O5/c1-19-7-8-23-16-22(19)6-4-15-33-26(38)18-36(17-20(2)34-29(40)27(21(3)37)35-28(23)39)30(41)31(13-5-14-31)24-9-11-25(32)12-10-24/h7-12,16,20-21,27,37H,4-6,13-15,17-18H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t20-,21-,27+/m1/s1.
What are the key properties of (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione has a molecular weight of 583.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is sourced from PubChem (CID 169411083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).