(2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol

C44H58N6O4 — CID 160757237

About (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol

(2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol (PubChem CID 160757237) has the molecular formula C44H58N6O4 and a molecular weight of 734.99 g/mol. Its IUPAC name is (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol.

Molecular Properties

• Compound Name: (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol
• PubChem CID: 160757237
• Molecular Formula: C44H58N6O4
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.45
• IUPAC Name: (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol
• SMILES: C=C(N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC2=C(C1)c1cc3c(cc1CC2)-c1ccc(C)cc1CO3)C(C)C)OC.Cc1cnc([C@@H]2C[C@H](CCO)CN2C)[nH]1
• InChI: InChI=1S/C33H39N3O3.C11H19N3O/c1-18(2)32(34-21(5)38-6)33(37)36-20(4)8-12-30(36)29-15-26-25-16-31-27(14-22(25)9-11-28(26)35-29)24-10-7-19(3)13-23(24)17-39-31;1-8-6-12-11(13-8)10-5-9(3-4-15)7-14(10)2/h7,10,13-14,16,18,20,30,32,34H,5,8-9,11-12,15,17H2,1-4,6H3;6,9-10,15H,3-5,7H2,1-2H3,(H,12,13)/t20-,30-,32-;9-,10-/m00/s1
• InChIKey: RXPBKBXIBXLNKX-IHHJZGMXSA-N
• XLogP: 7.26
• TPSA: 115.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol?

The IUPAC name of (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol (CID 160757237) is (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol.

What is the SMILES notation for (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol?

The canonical SMILES for (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol is C=C(N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC2=C(C1)c1cc3c(cc1CC2)-c1ccc(C)cc1CO3)C(C)C)OC.Cc1cnc([C@@H]2C[C@H](CCO)CN2C)[nH]1.

What is the InChIKey of (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol?

The InChIKey is RXPBKBXIBXLNKX-IHHJZGMXSA-N. The full InChI is InChI=1S/C33H39N3O3.C11H19N3O/c1-18(2)32(34-21(5)38-6)33(37)36-20(4)8-12-30(36)29-15-26-25-16-31-27(14-22(25)9-11-28(26)35-29)24-10-7-19(3)13-23(24)17-39-31;1-8-6-12-11(13-8)10-5-9(3-4-15)7-14(10)2/h7,10,13-14,16,18,20,30,32,34H,5,8-9,11-12,15,17H2,1-4,6H3;6,9-10,15H,3-5,7H2,1-2H3,(H,12,13)/t20-,30-,32-;9-,10-/m00/s1.

What are the key properties of (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol?

(2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol has a molecular weight of 734.99 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-methoxyethenylamino)-3-methyl-1-[(2S,5S)-2-methyl-5-(17-methyl-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl)pyrrolidin-1-yl]butan-1-one;2-[(3R,5S)-1-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 160757237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).