3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

C36H36ClFN4O3 — CID 164933587

IUPAC3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
SMILESCOc1ccc(CNc2nc3cc(CC(C)[C@@]45C[C@@H]4[C@@H](n4ccc6cccnc64)[C@@H]4OC(C)(C)O[C@@H]45)cc(F)c3cc2Cl)cc1
InChIInChI=1S/C36H36ClFN4O3/c1-20(36-18-26(36)30(31-32(36)45-35(2,3)44-31)42-13-11-23-6-5-12-39-34(23)42)14-22-15-28(38)25-17-27(37)33(41-29(25)16-22)40-19-21-7-9-24(43-4)10-8-21/h5-13,15-17,20,26,30-32H,14,18-19H2,1-4H3,(H,40,41)/t20?,26-,30-,31+,32+,36+/m1/s1
InChIKeyTXYKLYYZLCNSNC-DIQVQCLSSA-N
MW627.16 g/mol
LogP7.96
Rot. Bonds8

About 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine (PubChem CID 164933587) has the molecular formula C36H36ClFN4O3 and a molecular weight of 627.16 g/mol. Its IUPAC name is 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine.

Molecular Properties

Compound Name3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
PubChem CID164933587
Molecular FormulaC36H36ClFN4O3
Molecular Weight627.16 g/mol
Exact Mass626.25
IUPAC Name3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
SMILESCOc1ccc(CNc2nc3cc(CC(C)[C@@]45C[C@@H]4[C@@H](n4ccc6cccnc64)[C@@H]4OC(C)(C)O[C@@H]45)cc(F)c3cc2Cl)cc1
InChIInChI=1S/C36H36ClFN4O3/c1-20(36-18-26(36)30(31-32(36)45-35(2,3)44-31)42-13-11-23-6-5-12-39-34(23)42)14-22-15-28(38)25-17-27(37)33(41-29(25)16-22)40-19-21-7-9-24(43-4)10-8-21/h5-13,15-17,20,26,30-32H,14,18-19H2,1-4H3,(H,40,41)/t20?,26-,30-,31+,32+,36+/m1/s1
InChIKeyTXYKLYYZLCNSNC-DIQVQCLSSA-N
XLogP7.96
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.16
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
The IUPAC name of 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine (CID 164933587) is 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine.
What is the SMILES notation for 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
The canonical SMILES for 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine is COc1ccc(CNc2nc3cc(CC(C)[C@@]45C[C@@H]4[C@@H](n4ccc6cccnc64)[C@@H]4OC(C)(C)O[C@@H]45)cc(F)c3cc2Cl)cc1.
What is the InChIKey of 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
The InChIKey is TXYKLYYZLCNSNC-DIQVQCLSSA-N. The full InChI is InChI=1S/C36H36ClFN4O3/c1-20(36-18-26(36)30(31-32(36)45-35(2,3)44-31)42-13-11-23-6-5-12-39-34(23)42)14-22-15-28(38)25-17-27(37)33(41-29(25)16-22)40-19-21-7-9-24(43-4)10-8-21/h5-13,15-17,20,26,30-32H,14,18-19H2,1-4H3,(H,40,41)/t20?,26-,30-,31+,32+,36+/m1/s1.
What are the key properties of 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine has a molecular weight of 627.16 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]propyl]-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine is sourced from PubChem (CID 164933587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).