4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol

C29H37N5O4 — CID 143721000

IUPAC4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol
SMILESCC[C@H](c1c(NC)cnc(NCc2ccc(O)c(O)c2)c1[N+](=O)[O-])C1CN(Cc2ccccc2)CCC1C
InChIInChI=1S/C29H37N5O4/c1-4-22(23-18-33(13-12-19(23)2)17-20-8-6-5-7-9-20)27-24(30-3)16-32-29(28(27)34(37)38)31-15-21-10-11-25(35)26(36)14-21/h5-11,14,16,19,22-23,30,35-36H,4,12-13,15,17-18H2,1-3H3,(H,31,32)/t19?,22-,23?/m0/s1
InChIKeyJDIKTMFPANSCQB-UTCTYZAISA-N
MW519.65 g/mol
LogP5.71
Rot. Bonds10

About 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol

4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol (PubChem CID 143721000) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol
PubChem CID143721000
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol
SMILESCC[C@H](c1c(NC)cnc(NCc2ccc(O)c(O)c2)c1[N+](=O)[O-])C1CN(Cc2ccccc2)CCC1C
InChIInChI=1S/C29H37N5O4/c1-4-22(23-18-33(13-12-19(23)2)17-20-8-6-5-7-9-20)27-24(30-3)16-32-29(28(27)34(37)38)31-15-21-10-11-25(35)26(36)14-21/h5-11,14,16,19,22-23,30,35-36H,4,12-13,15,17-18H2,1-3H3,(H,31,32)/t19?,22-,23?/m0/s1
InChIKeyJDIKTMFPANSCQB-UTCTYZAISA-N
XLogP5.71
TPSA123.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol with MolForge

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Related Compounds

ethyl 4-[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]amino]-6-[(3,4-dimethoxyphenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 68590530
1-benzyl-5-methyl-4-nitroazepan-3-ol
CID 11680540
7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one
CID 59292048
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133473307
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932
1-benzyl-3-methyl-N-[4-(methylamino)naphthalen-1-yl]sulfanylpiperidin-4-amine
CID 142919195
1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 111795636

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol (CID 143721000) is 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol is CC[C@H](c1c(NC)cnc(NCc2ccc(O)c(O)c2)c1[N+](=O)[O-])C1CN(Cc2ccccc2)CCC1C.
What is the InChIKey of 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol?
The InChIKey is JDIKTMFPANSCQB-UTCTYZAISA-N. The full InChI is InChI=1S/C29H37N5O4/c1-4-22(23-18-33(13-12-19(23)2)17-20-8-6-5-7-9-20)27-24(30-3)16-32-29(28(27)34(37)38)31-15-21-10-11-25(35)26(36)14-21/h5-11,14,16,19,22-23,30,35-36H,4,12-13,15,17-18H2,1-3H3,(H,31,32)/t19?,22-,23?/m0/s1.
What are the key properties of 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol?
4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol has a molecular weight of 519.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(1S)-1-(1-benzyl-4-methylpiperidin-3-yl)propyl]-5-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 143721000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).