N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide

C32H48N2O2 — CID 171722406

IUPACN-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide
SMILESO=C(NC1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)C2CCCCC12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H48N2O2/c35-29(31-13-19-7-20(14-31)9-21(8-19)15-31)33-27-5-6-28(26-4-2-1-3-25(26)27)34-30(36)32-16-22-10-23(17-32)12-24(11-22)18-32/h19-28H,1-18H2,(H,33,35)(H,34,36)
InChIKeyZQNFGZKMROBMSS-UHFFFAOYSA-N
MW492.75 g/mol
LogP5.99
Rot. Bonds4

About N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide

N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide (PubChem CID 171722406) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide
PubChem CID171722406
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC NameN-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide
SMILESO=C(NC1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)C2CCCCC12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H48N2O2/c35-29(31-13-19-7-20(14-31)9-21(8-19)15-31)33-27-5-6-28(26-4-2-1-3-25(26)27)34-30(36)32-16-22-10-23(17-32)12-24(11-22)18-32/h19-28H,1-18H2,(H,33,35)(H,34,36)
InChIKeyZQNFGZKMROBMSS-UHFFFAOYSA-N
XLogP5.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide (CID 171722406) is N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide is O=C(NC1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)C2CCCCC12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide?
The InChIKey is ZQNFGZKMROBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O2/c35-29(31-13-19-7-20(14-31)9-21(8-19)15-31)33-27-5-6-28(26-4-2-1-3-25(26)27)34-30(36)32-16-22-10-23(17-32)12-24(11-22)18-32/h19-28H,1-18H2,(H,33,35)(H,34,36).
What are the key properties of N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide?
N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide has a molecular weight of 492.75 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 171722406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).