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

C30H38N3O3+ — CID 170255034

IUPACN-[(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
SMILESCC1CC23CCC(N(C)C(=O)c4ccc[n+](O)c4)C1C21CCN(CC2CC2)C3Cc2ccc(O)cc21
InChIInChI=1S/C30H37N3O3/c1-19-16-29-10-9-25(31(2)28(35)22-4-3-12-33(36)18-22)27(19)30(29)11-13-32(17-20-5-6-20)26(29)14-21-7-8-23(34)15-24(21)30/h3-4,7-8,12,15,18-20,25-27H,5-6,9-11,13-14,16-17H2,1-2H3,(H-,34,36)/p+1
InChIKeyJRZRRCALJMHZGX-UHFFFAOYSA-O
MW488.65 g/mol
LogP3.77
Rot. Bonds4

About 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

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 (PubChem CID 170255034) has the molecular formula C30H38N3O3+ and a molecular weight of 488.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170255034
Molecular FormulaC30H38N3O3+
Molecular Weight488.65 g/mol
Exact Mass488.29
IUPAC NameN-[(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
SMILESCC1CC23CCC(N(C)C(=O)c4ccc[n+](O)c4)C1C21CCN(CC2CC2)C3Cc2ccc(O)cc21
InChIInChI=1S/C30H37N3O3/c1-19-16-29-10-9-25(31(2)28(35)22-4-3-12-33(36)18-22)27(19)30(29)11-13-32(17-20-5-6-20)26(29)14-21-7-8-23(34)15-24(21)30/h3-4,7-8,12,15,18-20,25-27H,5-6,9-11,13-14,16-17H2,1-2H3,(H-,34,36)/p+1
InChIKeyJRZRRCALJMHZGX-UHFFFAOYSA-O
XLogP3.77
TPSA67.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[17-(cyclopropylmethyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-ethyl-N-methyl-6-oxopyridine-2-carboxamide
CID 134414927
(18S)-17-(cyclopropylmethyl)-18-methyl-13-[(4-methyl-2-pyridinyl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 126694547
N-[17-(cyclopropylmethyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 134189186
(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
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-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
[(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
(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 162563247
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
(1R,2S,3S,6S,9S,10R)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 71528854
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC23CCC(N(C)C(=O)c4ccc[n+](O)c4)C1C21CCN(CC2CC2)C3Cc2ccc(O)cc21.
What is the InChIKey of 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?
The InChIKey is JRZRRCALJMHZGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37N3O3/c1-19-16-29-10-9-25(31(2)28(35)22-4-3-12-33(36)18-22)27(19)30(29)11-13-32(17-20-5-6-20)26(29)14-21-7-8-23(34)15-24(21)30/h3-4,7-8,12,15,18-20,25-27H,5-6,9-11,13-14,16-17H2,1-2H3,(H-,34,36)/p+1.
What are the key properties of 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?
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 has a molecular weight of 488.65 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170255034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).