(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate

C26H27Cl2N4O6- — CID 86648008

IUPAC(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC(=O)O[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]3CCCCN3C(=O)[O-])ccc21
InChIInChI=1S/C26H28Cl2N4O6/c1-26(2,3)38-25(36)32-20-10-8-17(12-16(20)14-29-32)30-23(33)37-22(15-7-9-18(27)19(28)13-15)21-6-4-5-11-31(21)24(34)35/h7-10,12-14,21-22H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)/p-1/t21-,22+/m0/s1
InChIKeyHZQSNYKHEJUSFU-FCHUYYIVSA-M
MW562.43 g/mol
LogP5.61
Rot. Bonds4

About (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate

(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate (PubChem CID 86648008) has the molecular formula C26H27Cl2N4O6- and a molecular weight of 562.43 g/mol. Its IUPAC name is (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate
PubChem CID86648008
Molecular FormulaC26H27Cl2N4O6-
Molecular Weight562.43 g/mol
Exact Mass561.13
IUPAC Name(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC(=O)O[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]3CCCCN3C(=O)[O-])ccc21
InChIInChI=1S/C26H28Cl2N4O6/c1-26(2,3)38-25(36)32-20-10-8-17(12-16(20)14-29-32)30-23(33)37-22(15-7-9-18(27)19(28)13-15)21-6-4-5-11-31(21)24(34)35/h7-10,12-14,21-22H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)/p-1/t21-,22+/m0/s1
InChIKeyHZQSNYKHEJUSFU-FCHUYYIVSA-M
XLogP5.61
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid
CID 68673381
tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
CID 58581129
tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
CID 143370372
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl 3-[cyclopentyloxy-(3,4-dichlorophenyl)methyl]azetidine-1-carboxylate
CID 86722611
tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361889
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate?
The IUPAC name of (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate (CID 86648008) is (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(NC(=O)O[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]3CCCCN3C(=O)[O-])ccc21.
What is the InChIKey of (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate?
The InChIKey is HZQSNYKHEJUSFU-FCHUYYIVSA-M. The full InChI is InChI=1S/C26H28Cl2N4O6/c1-26(2,3)38-25(36)32-20-10-8-17(12-16(20)14-29-32)30-23(33)37-22(15-7-9-18(27)19(28)13-15)21-6-4-5-11-31(21)24(34)35/h7-10,12-14,21-22H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)/p-1/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate?
(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate has a molecular weight of 562.43 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86648008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).