(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

C38H60N4O2 — CID 127033045

IUPAC(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H60N4O2/c1-33(2)13-15-38(32(43)39-17-8-18-42-19-21-44-22-20-42)16-14-36(6)27(28(38)24-33)9-10-30-35(5)23-26-25-40-41-31(26)34(3,4)29(35)11-12-37(30,36)7/h9,25,28-30H,8,10-24H2,1-7H3,(H,39,43)(H,40,41)/t28-,29-,30+,35-,36+,37+,38-/m0/s1
InChIKeyLYQQCAMZWHIDSW-RXLVGJJOSA-N
MW604.92 g/mol
LogP7.06
Rot. Bonds5

About (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (PubChem CID 127033045) has the molecular formula C38H60N4O2 and a molecular weight of 604.92 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
PubChem CID127033045
Molecular FormulaC38H60N4O2
Molecular Weight604.92 g/mol
Exact Mass604.47
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H60N4O2/c1-33(2)13-15-38(32(43)39-17-8-18-42-19-21-44-22-20-42)16-14-36(6)27(28(38)24-33)9-10-30-35(5)23-26-25-40-41-31(26)34(3,4)29(35)11-12-37(30,36)7/h9,25,28-30H,8,10-24H2,1-7H3,(H,39,43)(H,40,41)/t28-,29-,30+,35-,36+,37+,38-/m0/s1
InChIKeyLYQQCAMZWHIDSW-RXLVGJJOSA-N
XLogP7.06
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (CID 127033045) is (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is CC1(C)CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The InChIKey is LYQQCAMZWHIDSW-RXLVGJJOSA-N. The full InChI is InChI=1S/C38H60N4O2/c1-33(2)13-15-38(32(43)39-17-8-18-42-19-21-44-22-20-42)16-14-36(6)27(28(38)24-33)9-10-30-35(5)23-26-25-40-41-31(26)34(3,4)29(35)11-12-37(30,36)7/h9,25,28-30H,8,10-24H2,1-7H3,(H,39,43)(H,40,41)/t28-,29-,30+,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide has a molecular weight of 604.92 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is sourced from PubChem (CID 127033045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).