18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C37H53N5O2 — CID 78003178

IUPAC18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCNc1ccc(C2=C3C4CC(C)(C)CCC4(C(=O)O)CCC3(C)C3(C)CCC4C(C)(C)c5[nH]nc(N)c5CC4(C)C3C2)cn1
InChIInChI=1S/C37H53N5O2/c1-32(2)13-15-37(31(43)44)16-14-36(7)28(24(37)19-32)22(21-9-10-27(39-8)40-20-21)17-26-34(5)18-23-29(41-42-30(23)38)33(3,4)25(34)11-12-35(26,36)6/h9-10,20,24-26H,11-19H2,1-8H3,(H,39,40)(H,43,44)(H3,38,41,42)
InChIKeyXWEVYEPSFSFLHX-UHFFFAOYSA-N
MW599.86 g/mol
LogP7.86
Rot. Bonds3

About 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 78003178) has the molecular formula C37H53N5O2 and a molecular weight of 599.86 g/mol. Its IUPAC name is 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.

Molecular Properties

Compound Name18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID78003178
Molecular FormulaC37H53N5O2
Molecular Weight599.86 g/mol
Exact Mass599.42
IUPAC Name18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCNc1ccc(C2=C3C4CC(C)(C)CCC4(C(=O)O)CCC3(C)C3(C)CCC4C(C)(C)c5[nH]nc(N)c5CC4(C)C3C2)cn1
InChIInChI=1S/C37H53N5O2/c1-32(2)13-15-37(31(43)44)16-14-36(7)28(24(37)19-32)22(21-9-10-27(39-8)40-20-21)17-26-34(5)18-23-29(41-42-30(23)38)33(3,4)25(34)11-12-35(26,36)6/h9-10,20,24-26H,11-19H2,1-8H3,(H,39,40)(H,43,44)(H3,38,41,42)
InChIKeyXWEVYEPSFSFLHX-UHFFFAOYSA-N
XLogP7.86
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The IUPAC name of 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 78003178) is 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.
What is the SMILES notation for 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The canonical SMILES for 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is CNc1ccc(C2=C3C4CC(C)(C)CCC4(C(=O)O)CCC3(C)C3(C)CCC4C(C)(C)c5[nH]nc(N)c5CC4(C)C3C2)cn1.
What is the InChIKey of 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is XWEVYEPSFSFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O2/c1-32(2)13-15-37(31(43)44)16-14-36(7)28(24(37)19-32)22(21-9-10-27(39-8)40-20-21)17-26-34(5)18-23-29(41-42-30(23)38)33(3,4)25(34)11-12-35(26,36)6/h9-10,20,24-26H,11-19H2,1-8H3,(H,39,40)(H,43,44)(H3,38,41,42).
What are the key properties of 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid has a molecular weight of 599.86 g/mol, XLogP of 7.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is sourced from PubChem (CID 78003178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).