2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide

C20H34N4O3 — CID 124995477

IUPAC2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide
SMILESCN1[C@@H]2CN(C(=O)[C@@H]3CCCN(CC(N)=O)C3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C20H34N4O3/c1-20-8-15-11-24(10-13(18(20)26)5-6-16(20)22(15)2)19(27)14-4-3-7-23(9-14)12-17(21)25/h13-16,18,26H,3-12H2,1-2H3,(H2,21,25)/t13-,14+,15-,16-,18+,20-/m0/s1
InChIKeyQMMKVXSVGBTLTC-QWTNRPNDSA-N
MW378.52 g/mol
LogP-0.12
Rot. Bonds3

About 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide

2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide (PubChem CID 124995477) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide
PubChem CID124995477
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide
SMILESCN1[C@@H]2CN(C(=O)[C@@H]3CCCN(CC(N)=O)C3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C20H34N4O3/c1-20-8-15-11-24(10-13(18(20)26)5-6-16(20)22(15)2)19(27)14-4-3-7-23(9-14)12-17(21)25/h13-16,18,26H,3-12H2,1-2H3,(H2,21,25)/t13-,14+,15-,16-,18+,20-/m0/s1
InChIKeyQMMKVXSVGBTLTC-QWTNRPNDSA-N
XLogP-0.12
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide with MolForge

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Related Compounds

[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone
CID 110143074
2-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 131943214
2-[(3R)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidin-1-yl]acetamide
CID 97138768
2-[(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidin-1-yl]acetamide
CID 97138769
(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 131892167
2-[3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 131918527
2-[3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]piperidin-1-yl]acetamide
CID 70729938
2-[3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]acetamide
CID 131891055
2-[3-[3-(1-propan-2-ylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 131911944
2-[3-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 131911214
2-[3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 70767745
2-[(3S)-3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 96579249

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide (CID 124995477) is 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide is CN1[C@@H]2CN(C(=O)[C@@H]3CCCN(CC(N)=O)C3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O.
What is the InChIKey of 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide?
The InChIKey is QMMKVXSVGBTLTC-QWTNRPNDSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-20-8-15-11-24(10-13(18(20)26)5-6-16(20)22(15)2)19(27)14-4-3-7-23(9-14)12-17(21)25/h13-16,18,26H,3-12H2,1-2H3,(H2,21,25)/t13-,14+,15-,16-,18+,20-/m0/s1.
What are the key properties of 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide?
2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide has a molecular weight of 378.52 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecane-5-carbonyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 124995477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).