1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one

C25H38N4O2 — CID 110875432

IUPAC1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)N1CCOCC1
InChIInChI=1S/C25H38N4O2/c30-24(27-13-15-31-16-14-27)9-1-8-23-22-7-4-12-28-11-3-6-21(25(22)28)19-29(23)18-20-5-2-10-26-17-20/h2,5,10,17,21-23,25H,1,3-4,6-9,11-16,18-19H2/t21-,22+,23+,25-/m0/s1
InChIKeyTXZLANDDJNMRIL-KBOSCXGNSA-N
MW426.61 g/mol
LogP2.79
Rot. Bonds6

About 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one

1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one (PubChem CID 110875432) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
PubChem CID110875432
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)N1CCOCC1
InChIInChI=1S/C25H38N4O2/c30-24(27-13-15-31-16-14-27)9-1-8-23-22-7-4-12-28-11-3-6-21(25(22)28)19-29(23)18-20-5-2-10-26-17-20/h2,5,10,17,21-23,25H,1,3-4,6-9,11-16,18-19H2/t21-,22+,23+,25-/m0/s1
InChIKeyTXZLANDDJNMRIL-KBOSCXGNSA-N
XLogP2.79
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(pyridin-3-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195773
N-ethyl-N-(pyridin-4-ylmethyl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875492
N-[(4-fluorophenyl)methyl]-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195778
N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875488
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
CID 110875339
1-(4-phenylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875560
1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875564
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
4-[(5R,6R,9R,13S)-7-[(3-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676695
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
CID 110875352
1-morpholin-4-yl-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 84592394

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
The IUPAC name of 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one (CID 110875432) is 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
The canonical SMILES for 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1cccnc1)[C@@H]23)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
The InChIKey is TXZLANDDJNMRIL-KBOSCXGNSA-N. The full InChI is InChI=1S/C25H38N4O2/c30-24(27-13-15-31-16-14-27)9-1-8-23-22-7-4-12-28-11-3-6-21(25(22)28)19-29(23)18-20-5-2-10-26-17-20/h2,5,10,17,21-23,25H,1,3-4,6-9,11-16,18-19H2/t21-,22+,23+,25-/m0/s1.
What are the key properties of 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one has a molecular weight of 426.61 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one is sourced from PubChem (CID 110875432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).