N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide

C29H36BrN3O5S — CID 91287711

IUPACN'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1cc2c3c(c1Br)O[C@@H]1C=C(NNS(=O)(=O)c4ccc(C)cc4)C[C@@H](C)[C@]31C[C@@H](CO)N(CC1CC1)C2
InChIInChI=1S/C29H36BrN3O5S/c1-17-4-8-23(9-5-17)39(35,36)32-31-21-10-18(2)29-13-22(16-34)33(14-19-6-7-19)15-20-11-24(37-3)27(30)28(26(20)29)38-25(29)12-21/h4-5,8-9,11-12,18-19,22,25,31-32,34H,6-7,10,13-16H2,1-3H3/t18-,22+,25-,29+/m1/s1
InChIKeyLQKDODRXRJHNKB-VRYVDANLSA-N
MW618.59 g/mol
LogP4.15
Rot. Bonds8

About N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide

N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 91287711) has the molecular formula C29H36BrN3O5S and a molecular weight of 618.59 g/mol. Its IUPAC name is N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide
PubChem CID91287711
Molecular FormulaC29H36BrN3O5S
Molecular Weight618.59 g/mol
Exact Mass617.16
IUPAC NameN'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1cc2c3c(c1Br)O[C@@H]1C=C(NNS(=O)(=O)c4ccc(C)cc4)C[C@@H](C)[C@]31C[C@@H](CO)N(CC1CC1)C2
InChIInChI=1S/C29H36BrN3O5S/c1-17-4-8-23(9-5-17)39(35,36)32-31-21-10-18(2)29-13-22(16-34)33(14-19-6-7-19)15-20-11-24(37-3)27(30)28(26(20)29)38-25(29)12-21/h4-5,8-9,11-12,18-19,22,25,31-32,34H,6-7,10,13-16H2,1-3H3/t18-,22+,25-,29+/m1/s1
InChIKeyLQKDODRXRJHNKB-VRYVDANLSA-N
XLogP4.15
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.59
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide with MolForge

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Related Compounds

[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91208690
[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91418227
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
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CID 9189966
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 44619979
2-(6-bromo-2-methoxynaphthalen-1-yl)-N'-(4-methylphenyl)sulfonylacetohydrazide
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N-(5-methoxy-4-morpholin-4-yl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 172600600
[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methanol
CID 130253267
(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 59965599
(4R,4aS,7S,7aS,12bS)-3-(cyclopropylmethyl)-7-[(4-methylphenyl)sulfonylmethyl]-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68805369

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide (CID 91287711) is N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide is COc1cc2c3c(c1Br)O[C@@H]1C=C(NNS(=O)(=O)c4ccc(C)cc4)C[C@@H](C)[C@]31C[C@@H](CO)N(CC1CC1)C2.
What is the InChIKey of N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is LQKDODRXRJHNKB-VRYVDANLSA-N. The full InChI is InChI=1S/C29H36BrN3O5S/c1-17-4-8-23(9-5-17)39(35,36)32-31-21-10-18(2)29-13-22(16-34)33(14-19-6-7-19)15-20-11-24(37-3)27(30)28(26(20)29)38-25(29)12-21/h4-5,8-9,11-12,18-19,22,25,31-32,34H,6-7,10,13-16H2,1-3H3/t18-,22+,25-,29+/m1/s1.
What are the key properties of N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide?
N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 618.59 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 91287711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).