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

C25H45N5O2 — CID 110195859

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]butanamide
SMILESCCN1CCN(CCNC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(C)=O)[C@@H]34)CC1
InChIInChI=1S/C25H45N5O2/c1-3-27-15-17-28(18-16-27)14-11-26-24(32)10-4-9-23-22-8-6-13-29-12-5-7-21(25(22)29)19-30(23)20(2)31/h21-23,25H,3-19H2,1-2H3,(H,26,32)/t21-,22+,23+,25-/m0/s1
InChIKeyNJCARTOPMWUFCM-KBOSCXGNSA-N
MW447.67 g/mol
LogP1.63
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]butanamide (PubChem CID 110195859) has the molecular formula C25H45N5O2 and a molecular weight of 447.67 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-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)ethyl]butanamide
PubChem CID110195859
Molecular FormulaC25H45N5O2
Molecular Weight447.67 g/mol
Exact Mass447.36
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]butanamide
SMILESCCN1CCN(CCNC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(C)=O)[C@@H]34)CC1
InChIInChI=1S/C25H45N5O2/c1-3-27-15-17-28(18-16-27)14-11-26-24(32)10-4-9-23-22-8-6-13-29-12-5-7-21(25(22)29)19-30(23)20(2)31/h21-23,25H,3-19H2,1-2H3,(H,26,32)/t21-,22+,23+,25-/m0/s1
InChIKeyNJCARTOPMWUFCM-KBOSCXGNSA-N
XLogP1.63
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)ethyl]butanamide (CID 110195859) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)ethyl]butanamide is CCN1CCN(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-(4-ethylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is NJCARTOPMWUFCM-KBOSCXGNSA-N. The full InChI is InChI=1S/C25H45N5O2/c1-3-27-15-17-28(18-16-27)14-11-26-24(32)10-4-9-23-22-8-6-13-29-12-5-7-21(25(22)29)19-30(23)20(2)31/h21-23,25H,3-19H2,1-2H3,(H,26,32)/t21-,22+,23+,25-/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-(4-ethylpiperazin-1-yl)ethyl]butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 447.67 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 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]-N-[2-(4-ethylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 110195859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).