(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone

C30H34N4O4S — CID 91104572

IUPAC(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H34N4O4S/c35-29(33-18-16-32(17-19-33)22-25-10-11-26-8-4-5-9-27(26)20-25)28-21-30(38-31-28)12-14-34(15-13-30)39(36,37)23-24-6-2-1-3-7-24/h1-11,20-21,31H,12-19,22-23H2
InChIKeyTXBCQOQWZWBGEM-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.27
Rot. Bonds6

About (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone

(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 91104572) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID91104572
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H34N4O4S/c35-29(33-18-16-32(17-19-33)22-25-10-11-26-8-4-5-9-27(26)20-25)28-21-30(38-31-28)12-14-34(15-13-30)39(36,37)23-24-6-2-1-3-7-24/h1-11,20-21,31H,12-19,22-23H2
InChIKeyTXBCQOQWZWBGEM-UHFFFAOYSA-N
XLogP3.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(Naphthalen-2-ylmethyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 90936466
N,N-dimethyl-3-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
CID 91454344
(8-Benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 91510476

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone (CID 91104572) is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is TXBCQOQWZWBGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c35-29(33-18-16-32(17-19-33)22-25-10-11-26-8-4-5-9-27(26)20-25)28-21-30(38-31-28)12-14-34(15-13-30)39(36,37)23-24-6-2-1-3-7-24/h1-11,20-21,31H,12-19,22-23H2.
What are the key properties of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone?
(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 546.69 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91104572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).