(3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine

C48H52N10O2 — CID 156844672

IUPAC(3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@H]1CC2[C@@H]3C(C4CCCC(Nc5ccc6c(n5)OCc5cc(-n7cccn7)ccc5-6)C[C@H]4NC)C[C@H](C1)N23
InChIInChI=1S/C48H52N10O2/c1-3-55(45-16-14-40-37-12-10-33(57-20-6-18-51-57)22-30(37)28-60-48(40)54-45)34-24-35-25-41(46-43(26-34)58(35)46)38-8-4-7-31(23-42(38)49-2)52-44-15-13-39-36-11-9-32(56-19-5-17-50-56)21-29(36)27-59-47(39)53-44/h5-6,9-22,31,34-35,38,41-43,46,49H,3-4,7-8,23-28H2,1-2H3,(H,52,53)/t31?,34-,35+,38?,41?,42-,43?,46+,58?/m1/s1
InChIKeyDRSUWVXRCWJBDV-FINXAFTMSA-N
MW801.01 g/mol
LogP7.66
Rot. Bonds9

About (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine

(3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine (PubChem CID 156844672) has the molecular formula C48H52N10O2 and a molecular weight of 801.01 g/mol. Its IUPAC name is (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine.

Molecular Properties

Compound Name(3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine
PubChem CID156844672
Molecular FormulaC48H52N10O2
Molecular Weight801.01 g/mol
Exact Mass800.43
IUPAC Name(3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@H]1CC2[C@@H]3C(C4CCCC(Nc5ccc6c(n5)OCc5cc(-n7cccn7)ccc5-6)C[C@H]4NC)C[C@H](C1)N23
InChIInChI=1S/C48H52N10O2/c1-3-55(45-16-14-40-37-12-10-33(57-20-6-18-51-57)22-30(37)28-60-48(40)54-45)34-24-35-25-41(46-43(26-34)58(35)46)38-8-4-7-31(23-42(38)49-2)52-44-15-13-39-36-11-9-32(56-19-5-17-50-56)21-29(36)27-59-47(39)53-44/h5-6,9-22,31,34-35,38,41-43,46,49H,3-4,7-8,23-28H2,1-2H3,(H,52,53)/t31?,34-,35+,38?,41?,42-,43?,46+,58?/m1/s1
InChIKeyDRSUWVXRCWJBDV-FINXAFTMSA-N
XLogP7.66
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine 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
N-(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)-8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
CID 172537082
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
cycloheptane;N,N-dimethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 156844573
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?
The IUPAC name of (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine (CID 156844672) is (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine.
What is the SMILES notation for (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?
The canonical SMILES for (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine is CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)[C@H]1CC2[C@@H]3C(C4CCCC(Nc5ccc6c(n5)OCc5cc(-n7cccn7)ccc5-6)C[C@H]4NC)C[C@H](C1)N23.
What is the InChIKey of (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?
The InChIKey is DRSUWVXRCWJBDV-FINXAFTMSA-N. The full InChI is InChI=1S/C48H52N10O2/c1-3-55(45-16-14-40-37-12-10-33(57-20-6-18-51-57)22-30(37)28-60-48(40)54-45)34-24-35-25-41(46-43(26-34)58(35)46)38-8-4-7-31(23-42(38)49-2)52-44-15-13-39-36-11-9-32(56-19-5-17-50-56)21-29(36)27-59-47(39)53-44/h5-6,9-22,31,34-35,38,41-43,46,49H,3-4,7-8,23-28H2,1-2H3,(H,52,53)/t31?,34-,35+,38?,41?,42-,43?,46+,58?/m1/s1.
What are the key properties of (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine?
(3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine has a molecular weight of 801.01 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4R,6R,9S)-4-[ethyl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]-1-azatricyclo[4.3.0.02,9]nonan-8-yl]-3-N-methyl-1-N-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)cycloheptane-1,3-diamine is sourced from PubChem (CID 156844672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).