(12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one

C41H53N7O3 — CID 176824112

About (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one

(12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one (PubChem CID 176824112) has the molecular formula C41H53N7O3 and a molecular weight of 691.92 g/mol. Its IUPAC name is (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one.

Molecular Properties

• Compound Name: (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one
• PubChem CID: 176824112
• Molecular Formula: C41H53N7O3
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.42
• IUPAC Name: (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one
• SMILES: COC1CCC(N2CCC3(CCN(c4ccc5nc6n(c5c4)C[C@H](C)CCCOc4ccncc4-c4cc(cc(C)n4)C(=O)N6)CC3)CC2)CC1
• InChI: InChI=1S/C41H53N7O3/c1-28-5-4-22-51-38-12-17-42-26-34(38)36-24-30(23-29(2)43-36)39(49)45-40-44-35-11-8-32(25-37(35)48(40)27-28)47-20-15-41(16-21-47)13-18-46(19-14-41)31-6-9-33(50-3)10-7-31/h8,11-12,17,23-26,28,31,33H,4-7,9-10,13-16,18-22,27H2,1-3H3,(H,44,45,49)/t28-,31?,33?/m1/s1
• InChIKey: CRIVDQRVVAHXHA-YVPGTUEGSA-N
• XLogP: 7.50
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one?

The IUPAC name of (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one (CID 176824112) is (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one.

What is the SMILES notation for (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one?

The canonical SMILES for (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one is COC1CCC(N2CCC3(CCN(c4ccc5nc6n(c5c4)C[C@H](C)CCCOc4ccncc4-c4cc(cc(C)n4)C(=O)N6)CC3)CC2)CC1.

What is the InChIKey of (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one?

The InChIKey is CRIVDQRVVAHXHA-YVPGTUEGSA-N. The full InChI is InChI=1S/C41H53N7O3/c1-28-5-4-22-51-38-12-17-42-26-34(38)36-24-30(23-29(2)43-36)39(49)45-40-44-35-11-8-32(25-37(35)48(40)27-28)47-20-15-41(16-21-47)13-18-46(19-14-41)31-6-9-33(50-3)10-7-31/h8,11-12,17,23-26,28,31,33H,4-7,9-10,13-16,18-22,27H2,1-3H3,(H,44,45,49)/t28-,31?,33?/m1/s1.

What are the key properties of (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one?

(12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one has a molecular weight of 691.92 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-17-[9-(4-methoxycyclohexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-12,27-dimethyl-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15(20),16,18,21,25(29),26-decaen-24-one is sourced from PubChem (CID 176824112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).