N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide

C29H39N3OS — CID 14879764

IUPACN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(Cc2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H39N3OS/c33-28(15-8-16-31-17-19-32(20-18-31)21-23-9-2-1-3-10-23)30-29-25-12-5-4-11-24(25)22-34-27-14-7-6-13-26(27)29/h1-3,6-7,9-10,13-14,24-25,29H,4-5,8,11-12,15-22H2,(H,30,33)/t24-,25+,29+/m0/s1
InChIKeyQTYVDNWXAPXPDU-BOCWGRARSA-N
MW477.72 g/mol
LogP5.35
Rot. Bonds7

About N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide (PubChem CID 14879764) has the molecular formula C29H39N3OS and a molecular weight of 477.72 g/mol. Its IUPAC name is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide
PubChem CID14879764
Molecular FormulaC29H39N3OS
Molecular Weight477.72 g/mol
Exact Mass477.28
IUPAC NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(Cc2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H39N3OS/c33-28(15-8-16-31-17-19-32(20-18-31)21-23-9-2-1-3-10-23)30-29-25-12-5-4-11-24(25)22-34-27-14-7-6-13-26(27)29/h1-3,6-7,9-10,13-14,24-25,29H,4-5,8,11-12,15-22H2,(H,30,33)/t24-,25+,29+/m0/s1
InChIKeyQTYVDNWXAPXPDU-BOCWGRARSA-N
XLogP5.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide?
The IUPAC name of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide (CID 14879764) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide is O=C(CCCN1CCN(Cc2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21.
What is the InChIKey of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide?
The InChIKey is QTYVDNWXAPXPDU-BOCWGRARSA-N. The full InChI is InChI=1S/C29H39N3OS/c33-28(15-8-16-31-17-19-32(20-18-31)21-23-9-2-1-3-10-23)30-29-25-12-5-4-11-24(25)22-34-27-14-7-6-13-26(27)29/h1-3,6-7,9-10,13-14,24-25,29H,4-5,8,11-12,15-22H2,(H,30,33)/t24-,25+,29+/m0/s1.
What are the key properties of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide?
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide has a molecular weight of 477.72 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide is sourced from PubChem (CID 14879764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).