N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide

C23H25N5O4 — CID 163128218

IUPACN-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(Cn2cc([NH+]([O-])O)cn2)c1
InChIInChI=1S/C23H25N5O4/c1-31-17-4-5-20-19(10-17)18-7-8-24-22(23(18)26-20)14-3-6-21(32-2)15(9-14)12-27-13-16(11-25-27)28(29)30/h3-6,9-11,13,22,24,26,28-29H,7-8,12H2,1-2H3
InChIKeyFCRWMWCTRBFRRH-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.07
Rot. Bonds6

About N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide

N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide (PubChem CID 163128218) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide.

Molecular Properties

Compound NameN-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide
PubChem CID163128218
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(Cn2cc([NH+]([O-])O)cn2)c1
InChIInChI=1S/C23H25N5O4/c1-31-17-4-5-20-19(10-17)18-7-8-24-22(23(18)26-20)14-3-6-21(32-2)15(9-14)12-27-13-16(11-25-27)28(29)30/h3-6,9-11,13,22,24,26,28-29H,7-8,12H2,1-2H3
InChIKeyFCRWMWCTRBFRRH-UHFFFAOYSA-N
XLogP2.07
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide with MolForge

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
acetic acid;1-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993573
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 52993540
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
6-methoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4043917
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
1-isoquinolin-6-yl-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4600398
N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine
CID 163132941
(1R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426974
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3716959

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide?
The IUPAC name of N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide (CID 163128218) is N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide.
What is the SMILES notation for N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide?
The canonical SMILES for N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide is COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(Cn2cc([NH+]([O-])O)cn2)c1.
What is the InChIKey of N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide?
The InChIKey is FCRWMWCTRBFRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-31-17-4-5-20-19(10-17)18-7-8-24-22(23(18)26-20)14-3-6-21(32-2)15(9-14)12-27-13-16(11-25-27)28(29)30/h3-6,9-11,13,22,24,26,28-29H,7-8,12H2,1-2H3.
What are the key properties of N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide?
N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide has a molecular weight of 435.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-[[2-methoxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]pyrazol-4-amine oxide is sourced from PubChem (CID 163128218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).