4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one

C27H47N5O2 — CID 110195832

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C27H47N5O2/c1-21(33)32-20-22-6-4-12-31-13-5-7-24(27(22)31)25(32)8-3-9-26(34)30-18-16-29(17-19-30)23-10-14-28(2)15-11-23/h22-25,27H,3-20H2,1-2H3/t22-,24+,25+,27-/m0/s1
InChIKeyYUASLHRKOFOYQN-TUPPOGIXSA-N
MW473.71 g/mol
LogP2.12
Rot. Bonds5

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 110195832) has the molecular formula C27H47N5O2 and a molecular weight of 473.71 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID110195832
Molecular FormulaC27H47N5O2
Molecular Weight473.71 g/mol
Exact Mass473.37
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C27H47N5O2/c1-21(33)32-20-22-6-4-12-31-13-5-7-24(27(22)31)25(32)8-3-9-26(34)30-18-16-29(17-19-30)23-10-14-28(2)15-11-23/h22-25,27H,3-20H2,1-2H3/t22-,24+,25+,27-/m0/s1
InChIKeyYUASLHRKOFOYQN-TUPPOGIXSA-N
XLogP2.12
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.71
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one (CID 110195832) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is YUASLHRKOFOYQN-TUPPOGIXSA-N. The full InChI is InChI=1S/C27H47N5O2/c1-21(33)32-20-22-6-4-12-31-13-5-7-24(27(22)31)25(32)8-3-9-26(34)30-18-16-29(17-19-30)23-10-14-28(2)15-11-23/h22-25,27H,3-20H2,1-2H3/t22-,24+,25+,27-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 473.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110195832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).