N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide

C26H27N3O5 — CID 158507745

IUPACN-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide
SMILESCOc1cccc2c1C=C(C(=O)N[C@@H](CC1CC1)C(=O)CC1(C#N)C[C@H]3C(=O)NC(=O)[C@@H]3C1)C2
InChIInChI=1S/C26H27N3O5/c1-34-22-4-2-3-15-8-16(9-17(15)22)23(31)28-20(7-14-5-6-14)21(30)12-26(13-27)10-18-19(11-26)25(33)29-24(18)32/h2-4,9,14,18-20H,5-8,10-12H2,1H3,(H,28,31)(H,29,32,33)/t18-,19-,20+/m1/s1
InChIKeyHKQXKGXUEDHLQE-AQNXPRMDSA-N
MW461.52 g/mol
LogP2.07
Rot. Bonds8

About N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide

N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide (PubChem CID 158507745) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide
PubChem CID158507745
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC NameN-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide
SMILESCOc1cccc2c1C=C(C(=O)N[C@@H](CC1CC1)C(=O)CC1(C#N)C[C@H]3C(=O)NC(=O)[C@@H]3C1)C2
InChIInChI=1S/C26H27N3O5/c1-34-22-4-2-3-15-8-16(9-17(15)22)23(31)28-20(7-14-5-6-14)21(30)12-26(13-27)10-18-19(11-26)25(33)29-24(18)32/h2-4,9,14,18-20H,5-8,10-12H2,1H3,(H,28,31)(H,29,32,33)/t18-,19-,20+/m1/s1
InChIKeyHKQXKGXUEDHLQE-AQNXPRMDSA-N
XLogP2.07
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide?
The IUPAC name of N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide (CID 158507745) is N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide is COc1cccc2c1C=C(C(=O)N[C@@H](CC1CC1)C(=O)CC1(C#N)C[C@H]3C(=O)NC(=O)[C@@H]3C1)C2.
What is the InChIKey of N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide?
The InChIKey is HKQXKGXUEDHLQE-AQNXPRMDSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-34-22-4-2-3-15-8-16(9-17(15)22)23(31)28-20(7-14-5-6-14)21(30)12-26(13-27)10-18-19(11-26)25(33)29-24(18)32/h2-4,9,14,18-20H,5-8,10-12H2,1H3,(H,28,31)(H,29,32,33)/t18-,19-,20+/m1/s1.
What are the key properties of N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide?
N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(3aR,6aR)-5-cyano-1,3-dioxo-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-5-yl]-1-cyclopropyl-3-oxobutan-2-yl]-4-methoxy-1H-indene-2-carboxamide is sourced from PubChem (CID 158507745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).