(1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

C30H52N4O2 — CID 98159198

IUPAC(1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NC[C@H]2CCC[C@@H](CNC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)C2)C1
InChIInChI=1S/C30H52N4O2/c1-27(2)11-23-13-29(5,17-27)19-33(23)25(35)31-15-21-8-7-9-22(10-21)16-32-26(36)34-20-30(6)14-24(34)12-28(3,4)18-30/h21-24H,7-20H2,1-6H3,(H,31,35)(H,32,36)/t21-,22+,23-,24-,29+,30-/m0/s1
InChIKeyICWRDOWQQBMRLD-KAIIJWHPSA-N
MW500.77 g/mol
LogP6.01
Rot. Bonds4

About (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

(1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98159198) has the molecular formula C30H52N4O2 and a molecular weight of 500.77 g/mol. Its IUPAC name is (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98159198
Molecular FormulaC30H52N4O2
Molecular Weight500.77 g/mol
Exact Mass500.41
IUPAC Name(1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NC[C@H]2CCC[C@@H](CNC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)C2)C1
InChIInChI=1S/C30H52N4O2/c1-27(2)11-23-13-29(5,17-27)19-33(23)25(35)31-15-21-8-7-9-22(10-21)16-32-26(36)34-20-30(6)14-24(34)12-28(3,4)18-30/h21-24H,7-20H2,1-6H3,(H,31,35)(H,32,36)/t21-,22+,23-,24-,29+,30-/m0/s1
InChIKeyICWRDOWQQBMRLD-KAIIJWHPSA-N
XLogP6.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-2-cyclopropylethenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108915890
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
N-cycloheptyl-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108528980
1-(3,5-dimethylpiperidin-1-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
CID 108520590
2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
CID 2375158
4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 102552576
piperidin-2-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone;hydrochloride
CID 119261766
N-[[3-[(pyrrolidine-1-carbonylamino)methyl]cyclohexyl]methyl]pyrrolidine-1-carboxamide
CID 43834019
1,3,3-trimethyl-N-(oxan-4-ylidenemethyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108913279
pyrrolidin-3-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 63006842
1-morpholin-4-yl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
CID 108509743

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 98159198) is (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)NC[C@H]2CCC[C@@H](CNC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)C2)C1.
What is the InChIKey of (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is ICWRDOWQQBMRLD-KAIIJWHPSA-N. The full InChI is InChI=1S/C30H52N4O2/c1-27(2)11-23-13-29(5,17-27)19-33(23)25(35)31-15-21-8-7-9-22(10-21)16-32-26(36)34-20-30(6)14-24(34)12-28(3,4)18-30/h21-24H,7-20H2,1-6H3,(H,31,35)(H,32,36)/t21-,22+,23-,24-,29+,30-/m0/s1.
What are the key properties of (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 500.77 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,3,3-trimethyl-N-[[(1R,3S)-3-[[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]methyl]cyclohexyl]methyl]-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98159198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).