(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

C28H42N4O2 — CID 98089225

IUPAC(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1
InChIInChI=1S/C28H42N4O2/c1-25(2)11-21-13-27(5,15-25)17-31(21)23(33)29-19-7-9-20(10-8-19)30-24(34)32-18-28(6)14-22(32)12-26(3,4)16-28/h7-10,21-22H,11-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,27-,28+/m0/s1
InChIKeyGYERAPHNMJDEPR-TVCBXBRYSA-N
MW466.67 g/mol
LogP6.55
Rot. Bonds2

About (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98089225) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98089225
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1
InChIInChI=1S/C28H42N4O2/c1-25(2)11-21-13-27(5,15-25)17-31(21)23(33)29-19-7-9-20(10-8-19)30-24(34)32-18-28(6)14-22(32)12-26(3,4)16-28/h7-10,21-22H,11-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,27-,28+/m0/s1
InChIKeyGYERAPHNMJDEPR-TVCBXBRYSA-N
XLogP6.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide with MolForge

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Related Compounds

N-(3-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108893974
N-(3-hydroxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108895826
1,3,3-trimethyl-N-pyridin-3-yl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108864998
(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98192631
N-(furan-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108868530
1,3,3-trimethyl-N-(3,4,5-trimethoxyphenyl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108866714
(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 6957892
2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98141713
N-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 3792955
1,3,3-trimethyl-N-(1,2,5-thiadiazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5001141

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 98089225) is (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(NC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)cc2)C1.
What is the InChIKey of (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is GYERAPHNMJDEPR-TVCBXBRYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-25(2)11-21-13-27(5,15-25)17-31(21)23(33)29-19-7-9-20(10-8-19)30-24(34)32-18-28(6)14-22(32)12-26(3,4)16-28/h7-10,21-22H,11-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,27-,28+/m0/s1.
What are the key properties of (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 466.67 g/mol, XLogP of 6.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).