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

C42H60N4O3 — CID 71065884

IUPAC(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4ccc(CN5CCOCC5)cc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C42H60N4O3/c1-38(2)21-29-27(30(22-38)37(47)48)12-14-42(7)34(29)28(26-10-8-25(9-11-26)24-46-16-18-49-19-17-46)20-33-40(5)23-31-35(44-45-36(31)43)39(3,4)32(40)13-15-41(33,42)6/h8-11,27,29-30,32-33H,12-24H2,1-7H3,(H,47,48)(H3,43,44,45)/t27?,29?,30-,32?,33?,40?,41?,42?/m1/s1
InChIKeyCXXNTGAYLWFFCR-UDFWFWTLSA-N
MW668.97 g/mol
LogP8.11
Rot. Bonds4

About (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-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 71065884) has the molecular formula C42H60N4O3 and a molecular weight of 668.97 g/mol. Its IUPAC name is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID71065884
Molecular FormulaC42H60N4O3
Molecular Weight668.97 g/mol
Exact Mass668.47
IUPAC Name(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4ccc(CN5CCOCC5)cc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C42H60N4O3/c1-38(2)21-29-27(30(22-38)37(47)48)12-14-42(7)34(29)28(26-10-8-25(9-11-26)24-46-16-18-49-19-17-46)20-33-40(5)23-31-35(44-45-36(31)43)39(3,4)32(40)13-15-41(33,42)6/h8-11,27,29-30,32-33H,12-24H2,1-7H3,(H,47,48)(H3,43,44,45)/t27?,29?,30-,32?,33?,40?,41?,42?/m1/s1
InChIKeyCXXNTGAYLWFFCR-UDFWFWTLSA-N
XLogP8.11
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71065884) is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-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(c4ccc(CN5CCOCC5)cc4)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-[4-(morpholin-4-ylmethyl)phenyl]-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 CXXNTGAYLWFFCR-UDFWFWTLSA-N. The full InChI is InChI=1S/C42H60N4O3/c1-38(2)21-29-27(30(22-38)37(47)48)12-14-42(7)34(29)28(26-10-8-25(9-11-26)24-46-16-18-49-19-17-46)20-33-40(5)23-31-35(44-45-36(31)43)39(3,4)32(40)13-15-41(33,42)6/h8-11,27,29-30,32-33H,12-24H2,1-7H3,(H,47,48)(H3,43,44,45)/t27?,29?,30-,32?,33?,40?,41?,42?/m1/s1.
What are the key properties of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-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 668.97 g/mol, XLogP of 8.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[4-(morpholin-4-ylmethyl)phenyl]-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 71065884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).