N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide

C21H31N5O3 — CID 135233262

About N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide

N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide (PubChem CID 135233262) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide.

Molecular Properties

• Compound Name: N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide
• PubChem CID: 135233262
• Molecular Formula: C21H31N5O3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.24
• IUPAC Name: N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide
• SMILES: C[C@H](O)C(=O)N1CC2C=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2C1
• InChI: InChI=1S/C21H31N5O3/c1-13(27)20(28)26-10-15-8-14(9-16(15)11-26)17-6-7-18(22-12-21(2,3)4)19(23-17)25(5)24-29/h6-8,13,15-16,22,27H,9-12H2,1-5H3/t13-,15?,16?/m0/s1
• InChIKey: MUPSRNMOBZKQSP-JEYLPNPQSA-N
• XLogP: 2.90
• TPSA: 98.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide?

The IUPAC name of N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide (CID 135233262) is N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide.

What is the SMILES notation for N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide?

The canonical SMILES for N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide is C[C@H](O)C(=O)N1CC2C=C(c3ccc(NCC(C)(C)C)c(N(C)N=O)n3)CC2C1.

What is the InChIKey of N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide?

The InChIKey is MUPSRNMOBZKQSP-JEYLPNPQSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-13(27)20(28)26-10-15-8-14(9-16(15)11-26)17-6-7-18(22-12-21(2,3)4)19(23-17)25(5)24-29/h6-8,13,15-16,22,27H,9-12H2,1-5H3/t13-,15?,16?/m0/s1.

What are the key properties of N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide?

N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide has a molecular weight of 401.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide is sourced from PubChem (CID 135233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).