3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol

C34H46N6O — CID 166814444

IUPAC3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol
SMILESC=C1CCc2ccc(C(C)(C)C)cc2C(=C)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc(n3n2)N(C)CCN1
InChIInChI=1S/C34H46N6O/c1-22-10-11-24-12-13-26(34(3,4)5)19-28(24)23(2)39-15-8-7-9-31(39)30-20-32-36-29(25-17-27(41)18-25)21-33(40(32)37-30)38(6)16-14-35-22/h12-13,19-21,25,27,31,35,41H,1-2,7-11,14-18H2,3-6H3/t25?,27?,31-/m0/s1
InChIKeyZOINUOOLJYXNSF-IWDREJCQSA-N
MW554.78 g/mol
LogP5.95
Rot. Bonds1

About 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol

3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol (PubChem CID 166814444) has the molecular formula C34H46N6O and a molecular weight of 554.78 g/mol. Its IUPAC name is 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol
PubChem CID166814444
Molecular FormulaC34H46N6O
Molecular Weight554.78 g/mol
Exact Mass554.37
IUPAC Name3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol
SMILESC=C1CCc2ccc(C(C)(C)C)cc2C(=C)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc(n3n2)N(C)CCN1
InChIInChI=1S/C34H46N6O/c1-22-10-11-24-12-13-26(34(3,4)5)19-28(24)23(2)39-15-8-7-9-31(39)30-20-32-36-29(25-17-27(41)18-25)21-33(40(32)37-30)38(6)16-14-35-22/h12-13,19-21,25,27,31,35,41H,1-2,7-11,14-18H2,3-6H3/t25?,27?,31-/m0/s1
InChIKeyZOINUOOLJYXNSF-IWDREJCQSA-N
XLogP5.95
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol with MolForge

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Related Compounds

(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene
CID 166814357
(1Z)-26-cyclobutyl-13-fluoro-23,28-dimethyl-3,10,19-trimethylidene-9,20,23,27,28-pentazatetracyclo[22.3.1.04,9.011,16]octacosa-1,11(16),12,14,24,26-hexaene
CID 154970045
25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione
CID 154969896
11-chloro-21,23,24-trimethyl-17-methylidene-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154970205
24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 163491581
2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine
CID 154969992
(16E,20E)-5-ethyl-N,15,16,18,20-pentamethyl-2,11-dimethylidene-1,12,15,19-tetrazatricyclo[21.4.0.03,8]heptacosa-3(8),4,6,16,18,20-hexaen-22-imine
CID 154969646
(2S)-11-chloro-24-(3-hydroxyazetidin-1-yl)-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154970237
24-(cyclopropylamino)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 167383146
24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969687
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 162645747
(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
CID 154970361

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol?
The IUPAC name of 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol (CID 166814444) is 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol is C=C1CCc2ccc(C(C)(C)C)cc2C(=C)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc(n3n2)N(C)CCN1.
What is the InChIKey of 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol?
The InChIKey is ZOINUOOLJYXNSF-IWDREJCQSA-N. The full InChI is InChI=1S/C34H46N6O/c1-22-10-11-24-12-13-26(34(3,4)5)19-28(24)23(2)39-15-8-7-9-31(39)30-20-32-36-29(25-17-27(41)18-25)21-33(40(32)37-30)38(6)16-14-35-22/h12-13,19-21,25,27,31,35,41H,1-2,7-11,14-18H2,3-6H3/t25?,27?,31-/m0/s1.
What are the key properties of 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol?
3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol has a molecular weight of 554.78 g/mol, XLogP of 5.95, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol is sourced from PubChem (CID 166814444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).