CID 163566363

C36H54BBrCl2N9O6S — CID 163566363

IUPAC—
SMILESC[C@@H]1OCC2(CCN(c3ncc(Br)nc3Cl)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3nccnc3Cl)CC2)[C@@H]1NC(=O)OC(C)(C)C.[B]=NS
InChIInChI=1S/C18H26BrClN4O3.C18H27ClN4O3.BHNS/c1-11-13(23-16(25)27-17(2,3)4)18(10-26-11)5-7-24(8-6-18)15-14(20)22-12(19)9-21-15;1-12-13(22-16(24)26-17(2,3)4)18(11-25-12)5-9-23(10-6-18)15-14(19)20-7-8-21-15;1-2-3/h9,11,13H,5-8,10H2,1-4H3,(H,23,25);7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,24);3H/t11-,13+;12-,13+;/m00./s1
InChIKeyCLKGRUHDCSIKKI-MWIYHBQFSA-N
MW902.57 g/mol
LogP7.00
Rot. Bonds4

About CID 163566363

CID 163566363 (PubChem CID 163566363) has the molecular formula C36H54BBrCl2N9O6S and a molecular weight of 902.57 g/mol.

Molecular Properties

Compound NameCID 163566363
PubChem CID163566363
Molecular FormulaC36H54BBrCl2N9O6S
Molecular Weight902.57 g/mol
Exact Mass900.26
IUPAC Name—
SMILESC[C@@H]1OCC2(CCN(c3ncc(Br)nc3Cl)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3nccnc3Cl)CC2)[C@@H]1NC(=O)OC(C)(C)C.[B]=NS
InChIInChI=1S/C18H26BrClN4O3.C18H27ClN4O3.BHNS/c1-11-13(23-16(25)27-17(2,3)4)18(10-26-11)5-7-24(8-6-18)15-14(20)22-12(19)9-21-15;1-12-13(22-16(24)26-17(2,3)4)18(11-25-12)5-9-23(10-6-18)15-14(19)20-7-8-21-15;1-2-3/h9,11,13H,5-8,10H2,1-4H3,(H,23,25);7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,24);3H/t11-,13+;12-,13+;/m00./s1
InChIKeyCLKGRUHDCSIKKI-MWIYHBQFSA-N
XLogP7.00
TPSA165.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.57
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300195
tert-butyl N-[(3S,4S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135257193
tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 155089561
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 169099787
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid
CID 158046923
tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 142484512
tert-butyl N-[(3S,4S)-3-methyl-8-[3-(6-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 175838240
methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
CID 135255043
tert-butyl N-[(3R,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 139427232

Frequently Asked Questions

What is the IUPAC name of CID 163566363?
The IUPAC name of CID 163566363 (CID 163566363) is not available.
What is the SMILES notation for CID 163566363?
The canonical SMILES for CID 163566363 is C[C@@H]1OCC2(CCN(c3ncc(Br)nc3Cl)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3nccnc3Cl)CC2)[C@@H]1NC(=O)OC(C)(C)C.[B]=NS.
What is the InChIKey of CID 163566363?
The InChIKey is CLKGRUHDCSIKKI-MWIYHBQFSA-N. The full InChI is InChI=1S/C18H26BrClN4O3.C18H27ClN4O3.BHNS/c1-11-13(23-16(25)27-17(2,3)4)18(10-26-11)5-7-24(8-6-18)15-14(20)22-12(19)9-21-15;1-12-13(22-16(24)26-17(2,3)4)18(11-25-12)5-9-23(10-6-18)15-14(19)20-7-8-21-15;1-2-3/h9,11,13H,5-8,10H2,1-4H3,(H,23,25);7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,24);3H/t11-,13+;12-,13+;/m00./s1.
What are the key properties of CID 163566363?
CID 163566363 has a molecular weight of 902.57 g/mol, XLogP of 7.00, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163566363 is sourced from PubChem (CID 163566363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).