(2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one

C28H29N3O4 — CID 74228505

IUPAC(2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one
SMILESCC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C28H29N3O4/c1-2-24(19-23-9-6-10-25(20-23)31(34)35)27(33)30-18-15-28(21-30)13-16-29(17-14-28)26(32)12-11-22-7-4-3-5-8-22/h3-10,19-20H,2,13-18,21H2,1H3/b24-19-
InChIKeyPGGDQDSERZRQJQ-CLCOLTQESA-N
MW471.56 g/mol
LogP4.28
Rot. Bonds4

About (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one

(2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 74228505) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID74228505
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one
SMILESCC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1
InChIInChI=1S/C28H29N3O4/c1-2-24(19-23-9-6-10-25(20-23)31(34)35)27(33)30-18-15-28(21-30)13-16-29(17-14-28)26(32)12-11-22-7-4-3-5-8-22/h3-10,19-20H,2,13-18,21H2,1H3/b24-19-
InChIKeyPGGDQDSERZRQJQ-CLCOLTQESA-N
XLogP4.28
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
CID 3718479
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 5014567
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 3765831
1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3736876
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3809085
4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
CID 54475869
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one?
The IUPAC name of (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one (CID 74228505) is (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one.
What is the SMILES notation for (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one?
The canonical SMILES for (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one is CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCC2(CCN(C(=O)C#Cc3ccccc3)CC2)C1.
What is the InChIKey of (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one?
The InChIKey is PGGDQDSERZRQJQ-CLCOLTQESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-2-24(19-23-9-6-10-25(20-23)31(34)35)27(33)30-18-15-28(21-30)13-16-29(17-14-28)26(32)12-11-22-7-4-3-5-8-22/h3-10,19-20H,2,13-18,21H2,1H3/b24-19-.
What are the key properties of (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one?
(2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one has a molecular weight of 471.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-nitrophenyl)methylidene]-1-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]butan-1-one is sourced from PubChem (CID 74228505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).