N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane

C29H31ClN6O2 — CID 145441059

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane
SMILESCC.COc1cc2c(C(=O)NCc3c(C)cc(N)nc3C)cn(Cc3ccc4ncc(Cl)cc4c3)c2cn1
InChIInChI=1S/C27H25ClN6O2.C2H6/c1-15-6-25(29)33-16(2)21(15)11-32-27(35)22-14-34(24-12-31-26(36-3)9-20(22)24)13-17-4-5-23-18(7-17)8-19(28)10-30-23;1-2/h4-10,12,14H,11,13H2,1-3H3,(H2,29,33)(H,32,35);1-2H3
InChIKeyDDIATWUQPSPOPV-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.85
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane (PubChem CID 145441059) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane
PubChem CID145441059
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane
SMILESCC.COc1cc2c(C(=O)NCc3c(C)cc(N)nc3C)cn(Cc3ccc4ncc(Cl)cc4c3)c2cn1
InChIInChI=1S/C27H25ClN6O2.C2H6/c1-15-6-25(29)33-16(2)21(15)11-32-27(35)22-14-34(24-12-31-26(36-3)9-20(22)24)13-17-4-5-23-18(7-17)8-19(28)10-30-23;1-2/h4-10,12,14H,11,13H2,1-3H3,(H2,29,33)(H,32,35);1-2H3
InChIKeyDDIATWUQPSPOPV-UHFFFAOYSA-N
XLogP5.85
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9650358, Example 277
CID 90412970
US9650358, Example 285
CID 90412360
US10023557, Example 92
CID 118665210
US10301284, Example 121
CID 134177829
US10301284, Example 117
CID 134178358
US10301284, Example 137
CID 134178404
US10301284, Example 8
CID 134178464
US10301284, Example 123
CID 134178629
US10301284, Example 131
CID 134178648
US10301284, Example 16
CID 134178685
US10301284, Example 122
CID 134178921
US10301284, Example 134
CID 134178983

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane (CID 145441059) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane is CC.COc1cc2c(C(=O)NCc3c(C)cc(N)nc3C)cn(Cc3ccc4ncc(Cl)cc4c3)c2cn1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane?
The InChIKey is DDIATWUQPSPOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2.C2H6/c1-15-6-25(29)33-16(2)21(15)11-32-27(35)22-14-34(24-12-31-26(36-3)9-20(22)24)13-17-4-5-23-18(7-17)8-19(28)10-30-23;1-2/h4-10,12,14H,11,13H2,1-3H3,(H2,29,33)(H,32,35);1-2H3.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane has a molecular weight of 531.06 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[2,3-c]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 145441059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).