N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C53H58N10O2 — CID 156844753

IUPACN-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCC1(C)CC(N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2CC2)CC(C)(CC2CC2N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)[C@@H]2CC3[C@H]4CC[C@@H](C2)N34)N1
InChIInChI=1S/C53H58N10O2/c1-52(2)28-40(61(35-6-7-35)48-16-13-43-41-11-8-36(59-20-4-18-54-59)22-33(41)30-64-50(43)56-48)29-53(3,58-52)27-32-24-46(32)63(39-25-38-10-15-45-47(26-39)62(38)45)49-17-14-44-42-12-9-37(60-21-5-19-55-60)23-34(42)31-65-51(44)57-49/h4-5,8-9,11-14,16-23,32,35,38-40,45-47,58H,6-7,10,15,24-31H2,1-3H3/t32?,38-,39-,40?,45+,46?,47?,53?,62?/m0/s1
InChIKeyBDPBVSDHPWMLPQ-GNSKIPGFSA-N
MW867.12 g/mol
LogP8.89
Rot. Bonds10

About N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 156844753) has the molecular formula C53H58N10O2 and a molecular weight of 867.12 g/mol. Its IUPAC name is N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID156844753
Molecular FormulaC53H58N10O2
Molecular Weight867.12 g/mol
Exact Mass866.47
IUPAC NameN-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCC1(C)CC(N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2CC2)CC(C)(CC2CC2N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)[C@@H]2CC3[C@H]4CC[C@@H](C2)N34)N1
InChIInChI=1S/C53H58N10O2/c1-52(2)28-40(61(35-6-7-35)48-16-13-43-41-11-8-36(59-20-4-18-54-59)22-33(41)30-64-50(43)56-48)29-53(3,58-52)27-32-24-46(32)63(39-25-38-10-15-45-47(26-39)62(38)45)49-17-14-44-42-12-9-37(60-21-5-19-55-60)23-34(42)31-65-51(44)57-49/h4-5,8-9,11-14,16-23,32,35,38-40,45-47,58H,6-7,10,15,24-31H2,1-3H3/t32?,38-,39-,40?,45+,46?,47?,53?,62?/m0/s1
InChIKeyBDPBVSDHPWMLPQ-GNSKIPGFSA-N
XLogP8.89
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.12
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 156844753) is N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is CC1(C)CC(N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C2CC2)CC(C)(CC2CC2N(c2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)[C@@H]2CC3[C@H]4CC[C@@H](C2)N34)N1.
What is the InChIKey of N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is BDPBVSDHPWMLPQ-GNSKIPGFSA-N. The full InChI is InChI=1S/C53H58N10O2/c1-52(2)28-40(61(35-6-7-35)48-16-13-43-41-11-8-36(59-20-4-18-54-59)22-33(41)30-64-50(43)56-48)29-53(3,58-52)27-32-24-46(32)63(39-25-38-10-15-45-47(26-39)62(38)45)49-17-14-44-42-12-9-37(60-21-5-19-55-60)23-34(42)31-65-51(44)57-49/h4-5,8-9,11-14,16-23,32,35,38-40,45-47,58H,6-7,10,15,24-31H2,1-3H3/t32?,38-,39-,40?,45+,46?,47?,53?,62?/m0/s1.
What are the key properties of N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 867.12 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(4S,6S,9R)-1-azatricyclo[4.3.0.02,9]nonan-4-yl]-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]cyclopropyl]methyl]-2,6,6-trimethylpiperidin-4-yl]-N-cyclopropyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 156844753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).