N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

C64H91N11O6 — CID 167212859

About N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (PubChem CID 167212859) has the molecular formula C64H91N11O6 and a molecular weight of 1110.50 g/mol. Its IUPAC name is N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• PubChem CID: 167212859
• Molecular Formula: C64H91N11O6
• Molecular Weight: 1110.50 g/mol
• Exact Mass: 1109.72
• IUPAC Name: N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• SMILES: CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)C(C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4NC4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C64H91N11O6/c1-6-74-53-21-20-44-31-48(53)50(58(74)49-32-47(34-65-54(49)41(2)80-5)71-30-29-70-25-10-9-16-46(70)36-71)33-63(3,4)40-81-62(79)51-17-12-26-75(68-51)60(77)52(37-69-24-11-15-45(44)35-69)66-59(76)57(43-13-7-8-14-43)72-27-22-64(38-72)23-28-73(39-64)61(78)56-55(67-56)42-18-19-42/h15,20-21,31-32,34,41-43,46,51-52,55-57,67-68H,6-14,16-19,22-30,33,35-40H2,1-5H3,(H,66,76)/t41-,46+,51-,52-,55?,56+,57?,64-/m0/s1
• InChIKey: MCVQICLGHFOICR-LBYMRJOZSA-N
• XLogP: 6.53
• TPSA: 170.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.50
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The IUPAC name of N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (CID 167212859) is N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

What is the SMILES notation for N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The canonical SMILES for N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](NC(=O)C(C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4NC4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The InChIKey is MCVQICLGHFOICR-LBYMRJOZSA-N. The full InChI is InChI=1S/C64H91N11O6/c1-6-74-53-21-20-44-31-48(53)50(58(74)49-32-47(34-65-54(49)41(2)80-5)71-30-29-70-25-10-9-16-46(70)36-71)33-63(3,4)40-81-62(79)51-17-12-26-75(68-51)60(77)52(37-69-24-11-15-45(44)35-69)66-59(76)57(43-13-7-8-14-43)72-27-22-64(38-72)23-28-73(39-64)61(78)56-55(67-56)42-18-19-42/h15,20-21,31-32,34,41-43,46,51-52,55-57,67-68H,6-14,16-19,22-30,33,35-40H2,1-5H3,(H,66,76)/t41-,46+,51-,52-,55?,56+,57?,64-/m0/s1.

What are the key properties of N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide has a molecular weight of 1110.50 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]-2-cyclopentyl-2-[(5S)-2-[(2R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is sourced from PubChem (CID 167212859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).