N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide

C29H40N4O4 — CID 67414184

IUPACN-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESNC(=O)C12CC3C[C@H](C1)C(NC(=O)N1C4CCC1CC(Oc1ccc(N5CCOCC5)cc1)C4)[C@@H](C3)C2
InChIInChI=1S/C29H40N4O4/c30-27(34)29-15-18-11-19(16-29)26(20(12-18)17-29)31-28(35)33-22-1-2-23(33)14-25(13-22)37-24-5-3-21(4-6-24)32-7-9-36-10-8-32/h3-6,18-20,22-23,25-26H,1-2,7-17H2,(H2,30,34)(H,31,35)/t18?,19-,20+,22?,23?,25?,26?,29?
InChIKeyACWSJVPXCTVFKZ-GPRFFDTOSA-N
MW508.66 g/mol
LogP3.29
Rot. Bonds5

About N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide

N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 67414184) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID67414184
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC NameN-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESNC(=O)C12CC3C[C@H](C1)C(NC(=O)N1C4CCC1CC(Oc1ccc(N5CCOCC5)cc1)C4)[C@@H](C3)C2
InChIInChI=1S/C29H40N4O4/c30-27(34)29-15-18-11-19(16-29)26(20(12-18)17-29)31-28(35)33-22-1-2-23(33)14-25(13-22)37-24-5-3-21(4-6-24)32-7-9-36-10-8-32/h3-6,18-20,22-23,25-26H,1-2,7-17H2,(H2,30,34)(H,31,35)/t18?,19-,20+,22?,23?,25?,26?,29?
InChIKeyACWSJVPXCTVFKZ-GPRFFDTOSA-N
XLogP3.29
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 67414184) is N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide is NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1C4CCC1CC(Oc1ccc(N5CCOCC5)cc1)C4)[C@@H](C3)C2.
What is the InChIKey of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is ACWSJVPXCTVFKZ-GPRFFDTOSA-N. The full InChI is InChI=1S/C29H40N4O4/c30-27(34)29-15-18-11-19(16-29)26(20(12-18)17-29)31-28(35)33-22-1-2-23(33)14-25(13-22)37-24-5-3-21(4-6-24)32-7-9-36-10-8-32/h3-6,18-20,22-23,25-26H,1-2,7-17H2,(H2,30,34)(H,31,35)/t18?,19-,20+,22?,23?,25?,26?,29?.
What are the key properties of N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-(4-morpholin-4-ylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 67414184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).