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

C41H58N4O3 — CID 71065894

IUPAC(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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(N5CCOCC5)cc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C41H58N4O3/c1-37(2)21-28-26(29(22-37)36(46)47)12-14-41(7)33(28)27(24-8-10-25(11-9-24)45-16-18-48-19-17-45)20-32-39(5)23-30-34(43-44-35(30)42)38(3,4)31(39)13-15-40(32,41)6/h8-11,26,28-29,31-32H,12-23H2,1-7H3,(H,46,47)(H3,42,43,44)/t26?,28?,29-,31?,32?,39?,40?,41?/m1/s1
InChIKeyNVVSAEGNSCMVCQ-JSBFUYDASA-N
MW654.94 g/mol
LogP8.11
Rot. Bonds3

About (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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-ylphenyl)-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 71065894) has the molecular formula C41H58N4O3 and a molecular weight of 654.94 g/mol. Its IUPAC name is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID71065894
Molecular FormulaC41H58N4O3
Molecular Weight654.94 g/mol
Exact Mass654.45
IUPAC Name(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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(N5CCOCC5)cc4)CC4C5(C)Cc6c(N)n[nH]c6C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
InChIInChI=1S/C41H58N4O3/c1-37(2)21-28-26(29(22-37)36(46)47)12-14-41(7)33(28)27(24-8-10-25(11-9-24)45-16-18-48-19-17-45)20-32-39(5)23-30-34(43-44-35(30)42)38(3,4)31(39)13-15-40(32,41)6/h8-11,26,28-29,31-32H,12-23H2,1-7H3,(H,46,47)(H3,42,43,44)/t26?,28?,29-,31?,32?,39?,40?,41?/m1/s1
InChIKeyNVVSAEGNSCMVCQ-JSBFUYDASA-N
XLogP8.11
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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-ylphenyl)-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-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71065894) is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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-ylphenyl)-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-ylphenyl)-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(N5CCOCC5)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-ylphenyl)-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 NVVSAEGNSCMVCQ-JSBFUYDASA-N. The full InChI is InChI=1S/C41H58N4O3/c1-37(2)21-28-26(29(22-37)36(46)47)12-14-41(7)33(28)27(24-8-10-25(11-9-24)45-16-18-48-19-17-45)20-32-39(5)23-30-34(43-44-35(30)42)38(3,4)31(39)13-15-40(32,41)6/h8-11,26,28-29,31-32H,12-23H2,1-7H3,(H,46,47)(H3,42,43,44)/t26?,28?,29-,31?,32?,39?,40?,41?/m1/s1.
What are the key properties of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(4-morpholin-4-ylphenyl)-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-ylphenyl)-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 654.94 g/mol, XLogP of 8.11, 3 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-ylphenyl)-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 71065894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).