N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C46H48N10O2 — CID 167502944

IUPACN-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@H]1C[C@H]2CC(N3C[C@@H]4C(N(C)c5ccc6c(n5)OCc5cc(-n7cccn7)ccc5-6)[C@@H]4C3)C[C@@H]1CN2
InChIInChI=1S/C46H48N10O2/c1-3-54(43-13-11-38-36-9-7-33(56-17-5-15-49-56)20-30(36)27-58-46(38)51-43)41-22-31-21-34(18-28(41)23-47-31)53-24-39-40(25-53)44(39)52(2)42-12-10-37-35-8-6-32(55-16-4-14-48-55)19-29(35)26-57-45(37)50-42/h4-17,19-20,28,31,34,39-41,44,47H,3,18,21-27H2,1-2H3/t28-,31-,34?,39-,40+,41+,44?/m1/s1
InChIKeyPVSCJSBYJYIDLO-VMJOZLLYSA-N
MW772.96 g/mol
LogP6.37
Rot. Bonds8

About N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167502944) has the molecular formula C46H48N10O2 and a molecular weight of 772.96 g/mol. Its IUPAC name is N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167502944
Molecular FormulaC46H48N10O2
Molecular Weight772.96 g/mol
Exact Mass772.40
IUPAC NameN-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@H]1C[C@H]2CC(N3C[C@@H]4C(N(C)c5ccc6c(n5)OCc5cc(-n7cccn7)ccc5-6)[C@@H]4C3)C[C@@H]1CN2
InChIInChI=1S/C46H48N10O2/c1-3-54(43-13-11-38-36-9-7-33(56-17-5-15-49-56)20-30(36)27-58-46(38)51-43)41-22-31-21-34(18-28(41)23-47-31)53-24-39-40(25-53)44(39)52(2)42-12-10-37-35-8-6-32(55-16-4-14-48-55)19-29(35)26-57-45(37)50-42/h4-17,19-20,28,31,34,39-41,44,47H,3,18,21-27H2,1-2H3/t28-,31-,34?,39-,40+,41+,44?/m1/s1
InChIKeyPVSCJSBYJYIDLO-VMJOZLLYSA-N
XLogP6.37
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.96
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one
CID 167502965
N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
CID 167503015
3-[[(1S,3R,5S)-1-[[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octan-2-yl]methyl]-5-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
CID 167503315
N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
CID 172537121
cyclobutane;N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 156844538
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 156844555
3-(2,8-diazaspiro[4.5]decan-8-yl)-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
CID 156844562
N-methyl-N-piperidin-4-yl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 156844567
N-cyclopropyl-N-piperidin-4-yl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 156844569
3-(2,7-diazaspiro[3.5]nonan-2-yl)-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
CID 156844570
(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 156844606
[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol
CID 156844609

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167502944) is N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@H]1C[C@H]2CC(N3C[C@@H]4C(N(C)c5ccc6c(n5)OCc5cc(-n7cccn7)ccc5-6)[C@@H]4C3)C[C@@H]1CN2.
What is the InChIKey of N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is PVSCJSBYJYIDLO-VMJOZLLYSA-N. The full InChI is InChI=1S/C46H48N10O2/c1-3-54(43-13-11-38-36-9-7-33(56-17-5-15-49-56)20-30(36)27-58-46(38)51-43)41-22-31-21-34(18-28(41)23-47-31)53-24-39-40(25-53)44(39)52(2)42-12-10-37-35-8-6-32(55-16-4-14-48-55)19-29(35)26-57-45(37)50-42/h4-17,19-20,28,31,34,39-41,44,47H,3,18,21-27H2,1-2H3/t28-,31-,34?,39-,40+,41+,44?/m1/s1.
What are the key properties of N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 772.96 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-[(1R,5R,8S)-8-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-6-azabicyclo[3.2.2]nonan-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-methyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167502944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).