(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C28H40N8O3 — CID 135120563

IUPAC(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCCCn1ncc(CN2CCCNC(=O)[C@@H](C)NC(=O)c3ccc(C)cc3OCCCn3cc(nn3)C2)c1C
InChIInChI=1S/C28H40N8O3/c1-5-11-36-22(4)23(16-30-36)17-34-12-6-10-29-27(37)21(3)31-28(38)25-9-8-20(2)15-26(25)39-14-7-13-35-19-24(18-34)32-33-35/h8-9,15-16,19,21H,5-7,10-14,17-18H2,1-4H3,(H,29,37)(H,31,38)/t21-/m1/s1
InChIKeyHZAJPULGIBHAPN-OAQYLSRUSA-N
MW536.68 g/mol
LogP2.61
Rot. Bonds4

About (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135120563) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

Compound Name(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
PubChem CID135120563
Molecular FormulaC28H40N8O3
Molecular Weight536.68 g/mol
Exact Mass536.32
IUPAC Name(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCCCn1ncc(CN2CCCNC(=O)[C@@H](C)NC(=O)c3ccc(C)cc3OCCCn3cc(nn3)C2)c1C
InChIInChI=1S/C28H40N8O3/c1-5-11-36-22(4)23(16-30-36)17-34-12-6-10-29-27(37)21(3)31-28(38)25-9-8-20(2)15-26(25)39-14-7-13-35-19-24(18-34)32-33-35/h8-9,15-16,19,21H,5-7,10-14,17-18H2,1-4H3,(H,29,37)(H,31,38)/t21-/m1/s1
InChIKeyHZAJPULGIBHAPN-OAQYLSRUSA-N
XLogP2.61
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione with MolForge

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Related Compounds

(14R)-8,14-dimethyl-20-propyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135102283
(14R)-8,14-dimethyl-20-[(3S)-piperidine-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135095187
(14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135109467
(14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135103335
(14R)-20-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135113757
(14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135116348
(14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135090204
(14R)-8,14-dimethyl-20-(2,3,4-trimethoxybenzoyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135115515
(14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135115704
(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135092593
(14R)-20-(2,8-dimethylquinoline-3-carbonyl)-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135118315
(14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135117833

Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The IUPAC name of (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135120563) is (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.
What is the SMILES notation for (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The canonical SMILES for (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is CCCn1ncc(CN2CCCNC(=O)[C@@H](C)NC(=O)c3ccc(C)cc3OCCCn3cc(nn3)C2)c1C.
What is the InChIKey of (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The InChIKey is HZAJPULGIBHAPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-5-11-36-22(4)23(16-30-36)17-34-12-6-10-29-27(37)21(3)31-28(38)25-9-8-20(2)15-26(25)39-14-7-13-35-19-24(18-34)32-33-35/h8-9,15-16,19,21H,5-7,10-14,17-18H2,1-4H3,(H,29,37)(H,31,38)/t21-/m1/s1.
What are the key properties of (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 536.68 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135120563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).