[6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium

C30H35N8O2+ — CID 145290589

IUPAC[6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1[NH2+]c1ccnc(N2CCCC2)c1)C(C)C
InChIInChI=1S/C30H34N8O2/c1-19(2)28(32)27-23(21-5-6-25(34-18-21)38-13-8-20(17-31)9-14-38)16-24(30(39)40)36-29(27)35-22-7-10-33-26(15-22)37-11-3-4-12-37/h5-7,10,15-16,18-20,32H,3-4,8-9,11-14H2,1-2H3,(H,39,40)(H,33,35,36)/p+1/b32-28+
InChIKeyGSHQPODUMCCSJL-VEWQFJOQSA-O
MW539.66 g/mol
LogP4.13
Rot. Bonds8

About [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium

[6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium (PubChem CID 145290589) has the molecular formula C30H35N8O2+ and a molecular weight of 539.66 g/mol. Its IUPAC name is [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium.

Molecular Properties

Compound Name[6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium
PubChem CID145290589
Molecular FormulaC30H35N8O2+
Molecular Weight539.66 g/mol
Exact Mass539.29
IUPAC Name[6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1[NH2+]c1ccnc(N2CCCC2)c1)C(C)C
InChIInChI=1S/C30H34N8O2/c1-19(2)28(32)27-23(21-5-6-25(34-18-21)38-13-8-20(17-31)9-14-38)16-24(30(39)40)36-29(27)35-22-7-10-33-26(15-22)37-11-3-4-12-37/h5-7,10,15-16,18-20,32H,3-4,8-9,11-14H2,1-2H3,(H,39,40)(H,33,35,36)/p+1/b32-28+
InChIKeyGSHQPODUMCCSJL-VEWQFJOQSA-O
XLogP4.13
TPSA146.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium with MolForge

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Related Compounds

4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
4-[1-[5-[6-[(4-Cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 71467949
4-[1-[5-[6-[(4-Tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 119098899
3-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzamide
CID 164629043
5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]pyridine-2-carboxamide
CID 166629991
2-[[7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]pyridine-4-carboxylic acid
CID 50925178
7-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)-3-methyl-5-(pyridin-2-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
CID 66959852
7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-(pyridin-4-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959895
4-[6-(4-Cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742224
5-(1-amino-6-(trans-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamido)-2,7-naphthyridin-3-yl)-4-methylpicolinic acid
CID 135344538
5-Cyano-6-[2-[6-[ethyl(methyl)amino]-3-pyridinyl]ethenyl]pyridine-2-carboxylic acid
CID 127265795

Frequently Asked Questions

What is the IUPAC name of [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium?
The IUPAC name of [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium (CID 145290589) is [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium.
What is the SMILES notation for [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium?
The canonical SMILES for [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1[NH2+]c1ccnc(N2CCCC2)c1)C(C)C.
What is the InChIKey of [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium?
The InChIKey is GSHQPODUMCCSJL-VEWQFJOQSA-O. The full InChI is InChI=1S/C30H34N8O2/c1-19(2)28(32)27-23(21-5-6-25(34-18-21)38-13-8-20(17-31)9-14-38)16-24(30(39)40)36-29(27)35-22-7-10-33-26(15-22)37-11-3-4-12-37/h5-7,10,15-16,18-20,32H,3-4,8-9,11-14H2,1-2H3,(H,39,40)(H,33,35,36)/p+1/b32-28+.
What are the key properties of [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium?
[6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium has a molecular weight of 539.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-carboxy-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-(2-pyrrolidin-1-yl-4-pyridinyl)azanium is sourced from PubChem (CID 145290589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).