(4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one

C30H28N4O2 — CID 146556647

IUPAC(4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCC1(C)Nc2cccc3c(C4=C(O)/C(=C5\C=CC6NC(C)(C)Nc7cccc5c76)C4=O)ccc(c23)N1
InChIInChI=1S/C30H28N4O2/c1-29(2)31-19-9-5-7-15-17(11-13-21(33-29)23(15)19)25-27(35)26(28(25)36)18-12-14-22-24-16(18)8-6-10-20(24)32-30(3,4)34-22/h5-14,21,31-35H,1-4H3/b25-17-
InChIKeyLYEFQELBBCYIDB-UQQQWYQISA-N
MW476.58 g/mol
LogP6.08
Rot. Bonds1

About (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one

(4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one (PubChem CID 146556647) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one
PubChem CID146556647
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name(4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCC1(C)Nc2cccc3c(C4=C(O)/C(=C5\C=CC6NC(C)(C)Nc7cccc5c76)C4=O)ccc(c23)N1
InChIInChI=1S/C30H28N4O2/c1-29(2)31-19-9-5-7-15-17(11-13-21(33-29)23(15)19)25-27(35)26(28(25)36)18-12-14-22-24-16(18)8-6-10-20(24)32-30(3,4)34-22/h5-14,21,31-35H,1-4H3/b25-17-
InChIKeyLYEFQELBBCYIDB-UQQQWYQISA-N
XLogP6.08
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one (CID 146556647) is (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one is CC1(C)Nc2cccc3c(C4=C(O)/C(=C5\C=CC6NC(C)(C)Nc7cccc5c76)C4=O)ccc(c23)N1.
What is the InChIKey of (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is LYEFQELBBCYIDB-UQQQWYQISA-N. The full InChI is InChI=1S/C30H28N4O2/c1-29(2)31-19-9-5-7-15-17(11-13-21(33-29)23(15)19)25-27(35)26(28(25)36)18-12-14-22-24-16(18)8-6-10-20(24)32-30(3,4)34-22/h5-14,21,31-35H,1-4H3/b25-17-.
What are the key properties of (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one?
(4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 476.58 g/mol, XLogP of 6.08, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2,2-dimethyl-3,3a-dihydro-1H-perimidin-6-ylidene)-2-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 146556647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).