[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

C28H36N8O3 — CID 90279738

IUPAC[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4CCN(C)CC4)ccc3cc2N)C[C@@H](N)[C@H]1NC(=O)O
InChIInChI=1S/C28H36N8O3/c1-16-14-36(15-21(30)25(16)34-28(38)39)24-5-8-31-13-23(24)33-27(37)26-20(29)11-19-4-3-18(12-22(19)32-26)17-6-9-35(2)10-7-17/h3-5,8,11-13,16-17,21,25,34H,6-7,9-10,14-15,29-30H2,1-2H3,(H,33,37)(H,38,39)/t16-,21+,25-/m0/s1
InChIKeyIXHFJLBJZFGXJE-LMNXFLSBSA-N
MW532.65 g/mol
LogP2.69
Rot. Bonds5

About [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (PubChem CID 90279738) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
PubChem CID90279738
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4CCN(C)CC4)ccc3cc2N)C[C@@H](N)[C@H]1NC(=O)O
InChIInChI=1S/C28H36N8O3/c1-16-14-36(15-21(30)25(16)34-28(38)39)24-5-8-31-13-23(24)33-27(37)26-20(29)11-19-4-3-18(12-22(19)32-26)17-6-9-35(2)10-7-17/h3-5,8,11-13,16-17,21,25,34H,6-7,9-10,14-15,29-30H2,1-2H3,(H,33,37)(H,38,39)/t16-,21+,25-/m0/s1
InChIKeyIXHFJLBJZFGXJE-LMNXFLSBSA-N
XLogP2.69
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (CID 90279738) is [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4CCN(C)CC4)ccc3cc2N)C[C@@H](N)[C@H]1NC(=O)O.
What is the InChIKey of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
The InChIKey is IXHFJLBJZFGXJE-LMNXFLSBSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-16-14-36(15-21(30)25(16)34-28(38)39)24-5-8-31-13-23(24)33-27(37)26-20(29)11-19-4-3-18(12-22(19)32-26)17-6-9-35(2)10-7-17/h3-5,8,11-13,16-17,21,25,34H,6-7,9-10,14-15,29-30H2,1-2H3,(H,33,37)(H,38,39)/t16-,21+,25-/m0/s1.
What are the key properties of [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?
[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid has a molecular weight of 532.65 g/mol, XLogP of 2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 90279738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).