2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

C24H32N6O2S — CID 158526544

IUPAC2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESCN(C)C1CCC(Oc2nc(Cc3cnn(C)c3)nc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1
InChIInChI=1S/C24H32N6O2S/c1-29(2)16-5-7-17(8-6-16)32-23-22-21-15(11-19(25)31)4-9-18(21)33-24(22)28-20(27-23)10-14-12-26-30(3)13-14/h12-13,15-17H,4-11H2,1-3H3,(H2,25,31)/t15-,16?,17?/m1/s1
InChIKeyHMVVOLYRGQBWIR-KLAILNCOSA-N
MW468.63 g/mol
LogP3.17
Rot. Bonds7

About 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (PubChem CID 158526544) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
PubChem CID158526544
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
SMILESCN(C)C1CCC(Oc2nc(Cc3cnn(C)c3)nc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1
InChIInChI=1S/C24H32N6O2S/c1-29(2)16-5-7-17(8-6-16)32-23-22-21-15(11-19(25)31)4-9-18(21)33-24(22)28-20(27-23)10-14-12-26-30(3)13-14/h12-13,15-17H,4-11H2,1-3H3,(H2,25,31)/t15-,16?,17?/m1/s1
InChIKeyHMVVOLYRGQBWIR-KLAILNCOSA-N
XLogP3.17
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide with MolForge

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Related Compounds

2-[12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1,2-dimethyl-3,7-dihydro-2H-azepin-6-ylidene)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
CID 123564550
1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine
CID 159927803
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
2-aminoacetamide;N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;hydrochloride
CID 160793653
2-[(3R)-12-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
CID 86343750
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098
2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
CID 77412624
2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide
CID 118579442
tert-butyl N-[4-[[3-(3-amino-2-methoxy-3-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412670
(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 86344886
1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
CID 160765670
tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 88596923

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The IUPAC name of 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (CID 158526544) is 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is CN(C)C1CCC(Oc2nc(Cc3cnn(C)c3)nc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.
What is the InChIKey of 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
The InChIKey is HMVVOLYRGQBWIR-KLAILNCOSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-29(2)16-5-7-17(8-6-16)32-23-22-21-15(11-19(25)31)4-9-18(21)33-24(22)28-20(27-23)10-14-12-26-30(3)13-14/h12-13,15-17H,4-11H2,1-3H3,(H2,25,31)/t15-,16?,17?/m1/s1.
What are the key properties of 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?
2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide has a molecular weight of 468.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is sourced from PubChem (CID 158526544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).