(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione

C27H41N5O4 — CID 59778892

IUPAC(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@H]2CCc3ccnc(c3O2)CCCNC1=O
InChIInChI=1S/C27H41N5O4/c1-16(2)14-22-26(34)29-12-5-6-21-24-19(11-13-28-21)9-10-20(36-24)15-30-23(18-7-8-18)27(35)32(4)17(3)25(33)31-22/h11,13,16-18,20,22-23,30H,5-10,12,14-15H2,1-4H3,(H,29,34)(H,31,33)/t17-,20-,22-,23+/m1/s1
InChIKeyIOKGEZOTYNHZQV-TYFWRSTJSA-N
MW499.66 g/mol
LogP1.58
Rot. Bonds3

About (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione

(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione (PubChem CID 59778892) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione.

Molecular Properties

Compound Name(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione
PubChem CID59778892
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@H]2CCc3ccnc(c3O2)CCCNC1=O
InChIInChI=1S/C27H41N5O4/c1-16(2)14-22-26(34)29-12-5-6-21-24-19(11-13-28-21)9-10-20(36-24)15-30-23(18-7-8-18)27(35)32(4)17(3)25(33)31-22/h11,13,16-18,20,22-23,30H,5-10,12,14-15H2,1-4H3,(H,29,34)(H,31,33)/t17-,20-,22-,23+/m1/s1
InChIKeyIOKGEZOTYNHZQV-TYFWRSTJSA-N
XLogP1.58
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione with MolForge

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Related Compounds

(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 134444017
(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778957
(7S,10R,13R)-7-[(4-chlorophenyl)methyl]-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 21457962
(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59778937
(7R,10R,13S,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(3R,6S,9R,12R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(1S,3R,6S,9R,12R,18S)-6-cyclopropyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
CID 159261186
(7R,10R,13S,16R)-13-cyclohexyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 24969064
(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(7R,10R,13S)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 160996970
(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione
CID 163849201
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969950
(3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 24970115
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970031
(3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 163613924

Frequently Asked Questions

What is the IUPAC name of (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione?
The IUPAC name of (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione (CID 59778892) is (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione.
What is the SMILES notation for (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione?
The canonical SMILES for (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione is CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@H]2CCc3ccnc(c3O2)CCCNC1=O.
What is the InChIKey of (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione?
The InChIKey is IOKGEZOTYNHZQV-TYFWRSTJSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-16(2)14-22-26(34)29-12-5-6-21-24-19(11-13-28-21)9-10-20(36-24)15-30-23(18-7-8-18)27(35)32(4)17(3)25(33)31-22/h11,13,16-18,20,22-23,30H,5-10,12,14-15H2,1-4H3,(H,29,34)(H,31,33)/t17-,20-,22-,23+/m1/s1.
What are the key properties of (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione?
(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione has a molecular weight of 499.66 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione is sourced from PubChem (CID 59778892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).