2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide

C29H31N5O2 — CID 126644591

IUPAC2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3cnc4ccccc4c3)cnc2N)ccc1C
InChIInChI=1S/C29H31N5O2/c1-3-20-10-19(9-8-18(20)2)17-36-27-16-31-15-26(27)34-29(35)24-12-23(14-33-28(24)30)22-11-21-6-4-5-7-25(21)32-13-22/h4-14,26-27,31H,3,15-17H2,1-2H3,(H2,30,33)(H,34,35)/t26-,27-/m0/s1
InChIKeyCIJMJLPONKXFMU-SVBPBHIXSA-N
MW481.60 g/mol
LogP4.04
Rot. Bonds7

About 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide

2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide (PubChem CID 126644591) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide
PubChem CID126644591
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3cnc4ccccc4c3)cnc2N)ccc1C
InChIInChI=1S/C29H31N5O2/c1-3-20-10-19(9-8-18(20)2)17-36-27-16-31-15-26(27)34-29(35)24-12-23(14-33-28(24)30)22-11-21-6-4-5-7-25(21)32-13-22/h4-14,26-27,31H,3,15-17H2,1-2H3,(H2,30,33)(H,34,35)/t26-,27-/m0/s1
InChIKeyCIJMJLPONKXFMU-SVBPBHIXSA-N
XLogP4.04
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide (CID 126644591) is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide is CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3cnc4ccccc4c3)cnc2N)ccc1C.
What is the InChIKey of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide?
The InChIKey is CIJMJLPONKXFMU-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-20-10-19(9-8-18(20)2)17-36-27-16-31-15-26(27)34-29(35)24-12-23(14-33-28(24)30)22-11-21-6-4-5-7-25(21)32-13-22/h4-14,26-27,31H,3,15-17H2,1-2H3,(H2,30,33)(H,34,35)/t26-,27-/m0/s1.
What are the key properties of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide?
2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-quinolin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 126644591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).