(1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C69H84N8O7 — CID 145004722

About (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

(1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 145004722) has the molecular formula C69H84N8O7 and a molecular weight of 1137.48 g/mol. Its IUPAC name is (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 145004722
• Molecular Formula: C69H84N8O7
• Molecular Weight: 1137.48 g/mol
• Exact Mass: 1136.65
• IUPAC Name: (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CO.Cc1c2ccc3c1CCN(C/C(=C/N)N(C)C/C=C(\O)[C@@]14CCN(CC1C4)c1cccc(n1)-c1ccccc1OC2)C3.Cc1cccc(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1OCc1ccc2c(c1C)CN(C1CCOCC1)C2
• InChI: InChI=1S/C35H41N5O2.C33H39N3O4.CH4O/c1-24-26-11-10-25-20-39(16-12-29(24)25)22-28(19-36)38(2)15-13-33(41)35-14-17-40(21-27(35)18-35)34-9-5-7-31(37-34)30-6-3-4-8-32(30)42-23-26;1-22-5-3-6-28(30-7-4-8-31(34-30)35-15-11-24(12-16-35)33(37)38)32(22)40-21-26-10-9-25-19-36(20-29(25)23(26)2)27-13-17-39-18-14-27;1-2/h3-11,13,19,27,41H,12,14-18,20-23,36H2,1-2H3;3-10,24,27H,11-21H2,1-2H3,(H,37,38);2H,1H3/b28-19-,33-13-;;/t27?,35-;;/m1../s1
• InChIKey: PFVSSIZVLNEWCG-VIKWOHTQSA-N
• XLogP: 10.75
• TPSA: 173.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.48
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 145004722) is (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CO.Cc1c2ccc3c1CCN(C/C(=C/N)N(C)C/C=C(\O)[C@@]14CCN(CC1C4)c1cccc(n1)-c1ccccc1OC2)C3.Cc1cccc(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1OCc1ccc2c(c1C)CN(C1CCOCC1)C2.

What is the InChIKey of (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is PFVSSIZVLNEWCG-VIKWOHTQSA-N. The full InChI is InChI=1S/C35H41N5O2.C33H39N3O4.CH4O/c1-24-26-11-10-25-20-39(16-12-29(24)25)22-28(19-36)38(2)15-13-33(41)35-14-17-40(21-27(35)18-35)34-9-5-7-31(37-34)30-6-3-4-8-32(30)42-23-26;1-22-5-3-6-28(30-7-4-8-31(34-30)35-15-11-24(12-16-35)33(37)38)32(22)40-21-26-10-9-25-19-36(20-29(25)23(26)2)27-13-17-39-18-14-27;1-2/h3-11,13,19,27,41H,12,14-18,20-23,36H2,1-2H3;3-10,24,27H,11-21H2,1-2H3,(H,37,38);2H,1H3/b28-19-,33-13-;;/t27?,35-;;/m1../s1.

What are the key properties of (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

(1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 1137.48 g/mol, XLogP of 10.75, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2E,6Z)-6-(aminomethylidene)-5,36-dimethyl-17-oxa-5,8,29,35-tetrazaheptacyclo[27.3.2.18,12.111,15.124,28.01,31.018,23]heptatriaconta-2,11,13,15(36),18,20,22,24(35),25,27-decaen-2-ol;methanol;1-[6-[3-methyl-2-[[4-methyl-2-(oxan-4-yl)-1,3-dihydroisoindol-5-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 145004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).