(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C36H50N4O2 — CID 71066037

About (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 71066037) has the molecular formula C36H50N4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
• PubChem CID: 71066037
• Molecular Formula: C36H50N4O2
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.39
• IUPAC Name: (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
• SMILES: CC1(C)CC2C3=C(c4ccncc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
• InChI: InChI=1S/C36H50N4O2/c1-32(2)17-23-21(24(18-32)31(41)42)8-12-36(7)28(23)22(20-10-14-38-15-11-20)16-27-34(5)19-25-29(39-40-30(25)37)33(3,4)26(34)9-13-35(27,36)6/h10-11,14-15,21,23-24,26-27H,8-9,12-13,16-19H2,1-7H3,(H,41,42)(H3,37,39,40)/t21?,23?,24-,26?,27?,34?,35?,36?/m1/s1
• InChIKey: MZIJABMVYIWTNW-XKZJOTSYSA-N
• XLogP: 7.67
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The IUPAC name of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71066037) is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

What is the SMILES notation for (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The canonical SMILES for (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CC1(C)CC2C3=C(c4ccncc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1.

What is the InChIKey of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The InChIKey is MZIJABMVYIWTNW-XKZJOTSYSA-N. The full InChI is InChI=1S/C36H50N4O2/c1-32(2)17-23-21(24(18-32)31(41)42)8-12-36(7)28(23)22(20-10-14-38-15-11-20)16-27-34(5)19-25-29(39-40-30(25)37)33(3,4)26(34)9-13-35(27,36)6/h10-11,14-15,21,23-24,26-27H,8-9,12-13,16-19H2,1-7H3,(H,41,42)(H3,37,39,40)/t21?,23?,24-,26?,27?,34?,35?,36?/m1/s1.

What are the key properties of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 570.82 g/mol, XLogP of 7.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 71066037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).