(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

C31H46ClN5O4 — CID 133070943

IUPAC(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
SMILESCC(C)Cc1cc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CCCC2)n(C)n1
InChIInChI=1S/C31H46ClN5O4/c1-21(2)18-24-20-26(36(7)33-24)30(39)37-15-9-8-14-34(5)31(40)28(22(3)4)35(6)29(38)25-19-23(32)12-13-27(25)41-17-11-10-16-37/h12-13,19-22,28H,8-11,14-18H2,1-7H3/t28-/m0/s1
InChIKeyHWCCHPDKNFWMJX-NDEPHWFRSA-N
MW588.19 g/mol
LogP4.92
Rot. Bonds4

About (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

(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 (PubChem CID 133070943) has the molecular formula C31H46ClN5O4 and a molecular weight of 588.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133070943
Molecular FormulaC31H46ClN5O4
Molecular Weight588.19 g/mol
Exact Mass587.32
IUPAC Name(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
SMILESCC(C)Cc1cc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CCCC2)n(C)n1
InChIInChI=1S/C31H46ClN5O4/c1-21(2)18-24-20-26(36(7)33-24)30(39)37-15-9-8-14-34(5)31(40)28(22(3)4)35(6)29(38)25-19-23(32)12-13-27(25)41-17-11-10-16-37/h12-13,19-22,28H,8-11,14-18H2,1-7H3/t28-/m0/s1
InChIKeyHWCCHPDKNFWMJX-NDEPHWFRSA-N
XLogP4.92
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.19
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Cc1cc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CCCC2)n(C)n1.
What is the InChIKey of (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?
The InChIKey is HWCCHPDKNFWMJX-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H46ClN5O4/c1-21(2)18-24-20-26(36(7)33-24)30(39)37-15-9-8-14-34(5)31(40)28(22(3)4)35(6)29(38)25-19-23(32)12-13-27(25)41-17-11-10-16-37/h12-13,19-22,28H,8-11,14-18H2,1-7H3/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.19 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133070943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).