4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid

C23H25N3O4 — CID 71140030

IUPAC4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC[C@H]1c2ccccc2N(C(=O)c2cccnc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C23H25N3O4/c27-21(10-11-22(28)29)25-14-18-16-6-1-2-8-19(16)26(20-9-3-7-17(18)20)23(30)15-5-4-12-24-13-15/h1-2,4-6,8,12-13,17-18,20H,3,7,9-11,14H2,(H,25,27)(H,28,29)/t17-,18+,20-/m1/s1
InChIKeyMYHLFVJDEYDHAL-WSTZPKSXSA-N
MW407.47 g/mol
LogP2.98
Rot. Bonds6

About 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid

4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid (PubChem CID 71140030) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
PubChem CID71140030
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC[C@H]1c2ccccc2N(C(=O)c2cccnc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C23H25N3O4/c27-21(10-11-22(28)29)25-14-18-16-6-1-2-8-19(16)26(20-9-3-7-17(18)20)23(30)15-5-4-12-24-13-15/h1-2,4-6,8,12-13,17-18,20H,3,7,9-11,14H2,(H,25,27)(H,28,29)/t17-,18+,20-/m1/s1
InChIKeyMYHLFVJDEYDHAL-WSTZPKSXSA-N
XLogP2.98
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid (CID 71140030) is 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC[C@H]1c2ccccc2N(C(=O)c2cccnc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is MYHLFVJDEYDHAL-WSTZPKSXSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-21(10-11-22(28)29)25-14-18-16-6-1-2-8-19(16)26(20-9-3-7-17(18)20)23(30)15-5-4-12-24-13-15/h1-2,4-6,8,12-13,17-18,20H,3,7,9-11,14H2,(H,25,27)(H,28,29)/t17-,18+,20-/m1/s1.
What are the key properties of 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 407.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9R,9aR)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71140030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).