[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C29H33N3O3 — CID 146217416

IUPAC[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1C[C@]2(O)C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccccc21
InChIInChI=1S/C29H33N3O3/c33-26(21-5-3-12-31(35)16-21)32-18-28(34)17-27-10-9-23(32)25(28)29(27)11-13-30(15-19-7-8-19)24(27)14-20-4-1-2-6-22(20)29/h1-6,12,16,19,23-25,34H,7-11,13-15,17-18H2/t23-,24-,25+,27-,28-,29+/m1/s1
InChIKeyGWJRPHSPHAWHPM-KSYWJSFZSA-N
MW471.60 g/mol
LogP2.65
Rot. Bonds3

About [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 146217416) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID146217416
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1C[C@]2(O)C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccccc21
InChIInChI=1S/C29H33N3O3/c33-26(21-5-3-12-31(35)16-21)32-18-28(34)17-27-10-9-23(32)25(28)29(27)11-13-30(15-19-7-8-19)24(27)14-20-4-1-2-6-22(20)29/h1-6,12,16,19,23-25,34H,7-11,13-15,17-18H2/t23-,24-,25+,27-,28-,29+/m1/s1
InChIKeyGWJRPHSPHAWHPM-KSYWJSFZSA-N
XLogP2.65
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone with MolForge

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Related Compounds

[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252
4-[(2S)-21-(cyclopropylmethyl)-16-hydroxy-5,21-diazaheptacyclo[9.7.3.13,10.01,10.02,6.03,8.013,18]docosa-13(18),14,16-triene-5-carbonyl]-1-methylpyridin-2-one
CID 134189189
N-[(18S)-17-(cyclopropylmethyl)-4-hydroxy-18-methyl-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-hydroxy-N-methylpyridin-1-ium-3-carboxamide
CID 170255034
N-[18-(cyclopropylmethyl)-4-hydroxy-12-methyl-18-azahexacyclo[7.6.3.110,13.01,10.02,7.012,15]nonadeca-2(7),3,5-trien-14-yl]-N,1-dimethyl-6-oxopyridine-2-carboxamide
CID 147068674
(1R,3S,9S,10R)-5-benzoyl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-15-carbonitrile
CID 90384416
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
N-[17-(3-aminopropyl)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2,4,6-trien-13-yl]-N-methylbenzamide
CID 135244222
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
2-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-4-one
CID 122550931
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 69278177
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 146217416) is [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is O=C(c1ccc[n+]([O-])c1)N1C[C@]2(O)C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccccc21.
What is the InChIKey of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is GWJRPHSPHAWHPM-KSYWJSFZSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-26(21-5-3-12-31(35)16-21)32-18-28(34)17-27-10-9-23(32)25(28)29(27)11-13-30(15-19-7-8-19)24(27)14-20-4-1-2-6-22(20)29/h1-6,12,16,19,23-25,34H,7-11,13-15,17-18H2/t23-,24-,25+,27-,28-,29+/m1/s1.
What are the key properties of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 471.60 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-3-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12,14,16-trien-5-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 146217416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).