(3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione

C34H55N5O3 — CID 145498853

IUPAC(3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione
SMILESCC(C)CC1NC(=O)[C@@H](C)N(C)C2(C3CCCC32)[C@H](C2CCCCC2)NC[C@@H](C)Oc2cccnc2CCCNC1=O
InChIInChI=1S/C34H55N5O3/c1-22(2)20-29-33(41)36-19-10-16-28-30(17-11-18-35-28)42-23(3)21-37-31(25-12-7-6-8-13-25)34(26-14-9-15-27(26)34)39(5)24(4)32(40)38-29/h11,17-18,22-27,29,31,37H,6-10,12-16,19-21H2,1-5H3,(H,36,41)(H,38,40)/t23-,24-,26?,27?,29?,31+,34?/m1/s1
InChIKeyQMHDXTPHFHSREO-ZPZDHBTQSA-N
MW581.85 g/mol
LogP4.47
Rot. Bonds3

About (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione

(3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione (PubChem CID 145498853) has the molecular formula C34H55N5O3 and a molecular weight of 581.85 g/mol. Its IUPAC name is (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione.

Molecular Properties

Compound Name(3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione
PubChem CID145498853
Molecular FormulaC34H55N5O3
Molecular Weight581.85 g/mol
Exact Mass581.43
IUPAC Name(3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione
SMILESCC(C)CC1NC(=O)[C@@H](C)N(C)C2(C3CCCC32)[C@H](C2CCCCC2)NC[C@@H](C)Oc2cccnc2CCCNC1=O
InChIInChI=1S/C34H55N5O3/c1-22(2)20-29-33(41)36-19-10-16-28-30(17-11-18-35-28)42-23(3)21-37-31(25-12-7-6-8-13-25)34(26-14-9-15-27(26)34)39(5)24(4)32(40)38-29/h11,17-18,22-27,29,31,37H,6-10,12-16,19-21H2,1-5H3,(H,36,41)(H,38,40)/t23-,24-,26?,27?,29?,31+,34?/m1/s1
InChIKeyQMHDXTPHFHSREO-ZPZDHBTQSA-N
XLogP4.47
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.85
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione with MolForge

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Related Compounds

(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
(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-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
(3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778915
(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
(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
(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
(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 24970112
(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
(6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 157245299
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-3-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970029
(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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione?
The IUPAC name of (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione (CID 145498853) is (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione.
What is the SMILES notation for (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione?
The canonical SMILES for (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione is CC(C)CC1NC(=O)[C@@H](C)N(C)C2(C3CCCC32)[C@H](C2CCCCC2)NC[C@@H](C)Oc2cccnc2CCCNC1=O.
What is the InChIKey of (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione?
The InChIKey is QMHDXTPHFHSREO-ZPZDHBTQSA-N. The full InChI is InChI=1S/C34H55N5O3/c1-22(2)20-29-33(41)36-19-10-16-28-30(17-11-18-35-28)42-23(3)21-37-31(25-12-7-6-8-13-25)34(26-14-9-15-27(26)34)39(5)24(4)32(40)38-29/h11,17-18,22-27,29,31,37H,6-10,12-16,19-21H2,1-5H3,(H,36,41)(H,38,40)/t23-,24-,26?,27?,29?,31+,34?/m1/s1.
What are the key properties of (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione?
(3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione has a molecular weight of 581.85 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,6'-bicyclo[3.1.0]hexane]-10,13-dione is sourced from PubChem (CID 145498853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).