4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide

C26H46N4O2 — CID 110195845

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
SMILESCCN1CCC(CCNC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(C)=O)[C@@H]34)CC1
InChIInChI=1S/C26H46N4O2/c1-3-28-17-12-21(13-18-28)11-14-27-25(32)10-4-9-24-23-8-6-16-29-15-5-7-22(26(23)29)19-30(24)20(2)31/h21-24,26H,3-19H2,1-2H3,(H,27,32)/t22-,23+,24+,26-/m0/s1
InChIKeySHOOCRMLYIIKDA-WSKLTFMVSA-N
MW446.68 g/mol
LogP3.12
Rot. Bonds8

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide (PubChem CID 110195845) has the molecular formula C26H46N4O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
PubChem CID110195845
Molecular FormulaC26H46N4O2
Molecular Weight446.68 g/mol
Exact Mass446.36
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
SMILESCCN1CCC(CCNC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(C)=O)[C@@H]34)CC1
InChIInChI=1S/C26H46N4O2/c1-3-28-17-12-21(13-18-28)11-14-27-25(32)10-4-9-24-23-8-6-16-29-15-5-7-22(26(23)29)19-30(24)20(2)31/h21-24,26H,3-19H2,1-2H3,(H,27,32)/t22-,23+,24+,26-/m0/s1
InChIKeySHOOCRMLYIIKDA-WSKLTFMVSA-N
XLogP3.12
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide 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]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide (CID 110195845) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide is CCN1CCC(CCNC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(C)=O)[C@@H]34)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
The InChIKey is SHOOCRMLYIIKDA-WSKLTFMVSA-N. The full InChI is InChI=1S/C26H46N4O2/c1-3-28-17-12-21(13-18-28)11-14-27-25(32)10-4-9-24-23-8-6-16-29-15-5-7-22(26(23)29)19-30(24)20(2)31/h21-24,26H,3-19H2,1-2H3,(H,27,32)/t22-,23+,24+,26-/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]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide has a molecular weight of 446.68 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide is sourced from PubChem (CID 110195845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).