4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide

C56H76N8O7 — CID 168983161

About 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide

4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide (PubChem CID 168983161) has the molecular formula C56H76N8O7 and a molecular weight of 973.27 g/mol. Its IUPAC name is 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide
• PubChem CID: 168983161
• Molecular Formula: C56H76N8O7
• Molecular Weight: 973.27 g/mol
• Exact Mass: 972.58
• IUPAC Name: 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CN(C)C(C)(C)C#CC(=O)N1CCCC1
• InChI: InChI=1S/C44H56N6O6.C12H20N2O/c1-9-49-37-18-17-31-23-33(37)34(40(49)32-15-11-19-45-38(32)28(4)55-8)24-44(5,6)25-56-43(54)35-16-12-20-50(47-35)42(53)36(22-29-13-10-14-30(31)21-29)46-41(52)39(27(2)3)48(7)26-51;1-12(2,13(3)4)8-7-11(15)14-9-5-6-10-14/h10-11,13-15,17-19,21,23,26-28,35-36,39,47H,9,12,16,20,22,24-25H2,1-8H3,(H,46,52);5-6,9-10H2,1-4H3/t28?,35-,36?,39?;/m0./s1
• InChIKey: FNUSUFZMTMTCHM-IIZNAVKUSA-N
• XLogP: 6.81
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.27
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide?

The IUPAC name of 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide (CID 168983161) is 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide.

What is the SMILES notation for 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide?

The canonical SMILES for 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CN(C)C(C)(C)C#CC(=O)N1CCCC1.

What is the InChIKey of 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide?

The InChIKey is FNUSUFZMTMTCHM-IIZNAVKUSA-N. The full InChI is InChI=1S/C44H56N6O6.C12H20N2O/c1-9-49-37-18-17-31-23-33(37)34(40(49)32-15-11-19-45-38(32)28(4)55-8)24-44(5,6)25-56-43(54)35-16-12-20-50(47-35)42(53)36(22-29-13-10-14-30(31)21-29)46-41(52)39(27(2)3)48(7)26-51;1-12(2,13(3)4)8-7-11(15)14-9-5-6-10-14/h10-11,13-15,17-19,21,23,26-28,35-36,39,47H,9,12,16,20,22,24-25H2,1-8H3,(H,46,52);5-6,9-10H2,1-4H3/t28?,35-,36?,39?;/m0./s1.

What are the key properties of 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide?

4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide has a molecular weight of 973.27 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-4-methyl-1-pyrrolidin-1-ylpent-2-yn-1-one;N-[(14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[formyl(methyl)amino]-3-methylbutanamide is sourced from PubChem (CID 168983161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).