[3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone

C30H34N7O3+ — CID 156727642

IUPAC[3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
SMILESCOc1cc2[nH]nc(C3=C/[N+](=C\C4CCN(C(=O)[C@H]5COCCN5C)C4)N=C3)c2nc1-c1cccc2c1CCC2
InChIInChI=1S/C30H34N7O3/c1-35-11-12-40-18-25(35)30(38)36-10-9-19(15-36)16-37-17-21(14-31-37)27-29-24(33-34-27)13-26(39-2)28(32-29)23-8-4-6-20-5-3-7-22(20)23/h4,6,8,13-14,16-17,19,25H,3,5,7,9-12,15,18H2,1-2H3,(H,33,34)/q+1/b37-16+/t19?,25-/m1/s1
InChIKeyJKRXDQNVHHFWJC-QUBATQSMSA-N
MW540.65 g/mol
LogP2.72
Rot. Bonds5

About [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone

[3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone (PubChem CID 156727642) has the molecular formula C30H34N7O3+ and a molecular weight of 540.65 g/mol. Its IUPAC name is [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone.

Molecular Properties

Compound Name[3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
PubChem CID156727642
Molecular FormulaC30H34N7O3+
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name[3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
SMILESCOc1cc2[nH]nc(C3=C/[N+](=C\C4CCN(C(=O)[C@H]5COCCN5C)C4)N=C3)c2nc1-c1cccc2c1CCC2
InChIInChI=1S/C30H34N7O3/c1-35-11-12-40-18-25(35)30(38)36-10-9-19(15-36)16-37-17-21(14-31-37)27-29-24(33-34-27)13-26(39-2)28(32-29)23-8-4-6-20-5-3-7-22(20)23/h4,6,8,13-14,16-17,19,25H,3,5,7,9-12,15,18H2,1-2H3,(H,33,34)/q+1/b37-16+/t19?,25-/m1/s1
InChIKeyJKRXDQNVHHFWJC-QUBATQSMSA-N
XLogP2.72
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone with MolForge

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Related Compounds

[3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methylmorpholin-3-yl)methanone
CID 161414091
2-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-1-[(3R)-4-methylmorpholine-3-carbonyl]pyrrolidine-3-carbonitrile
CID 175789453
1-[[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 175789450
(6-methoxy-5,5-dioxo-2,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 66581044
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 70718890
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4,5-dimethoxy-2-methylphenyl)methanone
CID 129350637
(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421
cyclopropyl-[6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepan-4-yl]methanone
CID 163058862
3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062286
(4S,20S)-4-benzyl-14-[(3S)-4-methylmorpholine-3-carbonyl]-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
CID 138379998
[(3R)-3-imidazol-1-ylpiperidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 95309511

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
The IUPAC name of [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone (CID 156727642) is [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone.
What is the SMILES notation for [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
The canonical SMILES for [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone is COc1cc2[nH]nc(C3=C/[N+](=C\C4CCN(C(=O)[C@H]5COCCN5C)C4)N=C3)c2nc1-c1cccc2c1CCC2.
What is the InChIKey of [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
The InChIKey is JKRXDQNVHHFWJC-QUBATQSMSA-N. The full InChI is InChI=1S/C30H34N7O3/c1-35-11-12-40-18-25(35)30(38)36-10-9-19(15-36)16-37-17-21(14-31-37)27-29-24(33-34-27)13-26(39-2)28(32-29)23-8-4-6-20-5-3-7-22(20)23/h4,6,8,13-14,16-17,19,25H,3,5,7,9-12,15,18H2,1-2H3,(H,33,34)/q+1/b37-16+/t19?,25-/m1/s1.
What are the key properties of [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
[3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone has a molecular weight of 540.65 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[4-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]pyrazol-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone is sourced from PubChem (CID 156727642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).