(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

C30H34N4O6 — CID 163147167

IUPAC(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
SMILESCOc1ccc(CCNC(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)cc1OC
InChIInChI=1S/C30H34N4O6/c1-39-26-9-6-18(12-27(26)40-2)10-11-31-30(36)23-15-19-14-22(34(37)38)7-8-25(19)33-16-20-13-21(29(23)33)17-32-24(20)4-3-5-28(32)35/h3-9,12,14,20-21,23,29,34,37H,10-11,13,15-17H2,1-2H3,(H,31,36)/t20?,21?,23-,29+/m1/s1
InChIKeyMACOSTMUPNSLHF-CDSGXBBZSA-N
MW546.62 g/mol
LogP1.79
Rot. Bonds7

About (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (PubChem CID 163147167) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

Molecular Properties

Compound Name(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
PubChem CID163147167
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
SMILESCOc1ccc(CCNC(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)cc1OC
InChIInChI=1S/C30H34N4O6/c1-39-26-9-6-18(12-27(26)40-2)10-11-31-30(36)23-15-19-14-22(34(37)38)7-8-25(19)33-16-20-13-21(29(23)33)17-32-24(20)4-3-5-28(32)35/h3-9,12,14,20-21,23,29,34,37H,10-11,13,15-17H2,1-2H3,(H,31,36)/t20?,21?,23-,29+/m1/s1
InChIKeyMACOSTMUPNSLHF-CDSGXBBZSA-N
XLogP1.79
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 171153039
ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
CID 155486559
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371813
(4aR,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728355
(4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31886625
(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730183
N-hydroxy-4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzeneamine oxide
CID 163119922
(4aS,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122914
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803692
(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 127252692
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 163173927
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109138571

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
The IUPAC name of (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (CID 163147167) is (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.
What is the SMILES notation for (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
The canonical SMILES for (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is COc1ccc(CCNC(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)cc1OC.
What is the InChIKey of (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
The InChIKey is MACOSTMUPNSLHF-CDSGXBBZSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-39-26-9-6-18(12-27(26)40-2)10-11-31-30(36)23-15-19-14-22(34(37)38)7-8-25(19)33-16-20-13-21(29(23)33)17-32-24(20)4-3-5-28(32)35/h3-9,12,14,20-21,23,29,34,37H,10-11,13,15-17H2,1-2H3,(H,31,36)/t20?,21?,23-,29+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide has a molecular weight of 546.62 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is sourced from PubChem (CID 163147167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).