(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

C29H43ClN4O5 — CID 133069457

IUPAC(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESCC(C)[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C
InChIInChI=1S/C29H43ClN4O5/c1-21(2)27-29(38)31(3)14-5-6-15-33(26(36)13-18-34-17-9-10-25(34)35)16-7-8-19-39-24-12-11-22(30)20-23(24)28(37)32(27)4/h11-12,20-21,27H,5-10,13-19H2,1-4H3/t27-/m0/s1
InChIKeyOQKHRBZAAZRZIA-MHZLTWQESA-N
MW563.14 g/mol
LogP3.69
Rot. Bonds4

About (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (PubChem CID 133069457) has the molecular formula C29H43ClN4O5 and a molecular weight of 563.14 g/mol. Its IUPAC name is (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.

Molecular Properties

Compound Name(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
PubChem CID133069457
Molecular FormulaC29H43ClN4O5
Molecular Weight563.14 g/mol
Exact Mass562.29
IUPAC Name(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESCC(C)[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C
InChIInChI=1S/C29H43ClN4O5/c1-21(2)27-29(38)31(3)14-5-6-15-33(26(36)13-18-34-17-9-10-25(34)35)16-7-8-19-39-24-12-11-22(30)20-23(24)28(37)32(27)4/h11-12,20-21,27H,5-10,13-19H2,1-4H3/t27-/m0/s1
InChIKeyOQKHRBZAAZRZIA-MHZLTWQESA-N
XLogP3.69
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.14
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione with MolForge

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Related Compounds

(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133069284
(14S)-19-chloro-12,15-dimethyl-14-propan-2-yl-7-(1H-pyrazole-5-carbonyl)-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133065893
(14S)-19-chloro-12,15-dimethyl-7-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133070943
(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133066014
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide
CID 133066503
14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
(4R)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133068972
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070333
(14S)-19-chloro-7-(3-fluoro-4-methylbenzoyl)-12,14,15-trimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 110074796
15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133066437
14-chloro-5-[2-(2-methoxyphenyl)acetyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133068223

Frequently Asked Questions

What is the IUPAC name of (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The IUPAC name of (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (CID 133069457) is (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.
What is the SMILES notation for (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The canonical SMILES for (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is CC(C)[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C.
What is the InChIKey of (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The InChIKey is OQKHRBZAAZRZIA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H43ClN4O5/c1-21(2)27-29(38)31(3)14-5-6-15-33(26(36)13-18-34-17-9-10-25(34)35)16-7-8-19-39-24-12-11-22(30)20-23(24)28(37)32(27)4/h11-12,20-21,27H,5-10,13-19H2,1-4H3/t27-/m0/s1.
What are the key properties of (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione has a molecular weight of 563.14 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is sourced from PubChem (CID 133069457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).