(3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C31H28N4O3 — CID 42648914

IUPAC(3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
SMILESCc1cccc(C)c1N1C(=O)[C@H]2C(C(C)C)NC3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
InChIInChI=1S/C31H28N4O3/c1-16(2)25-23-24(29(38)35(28(23)37)26-17(3)10-9-11-18(26)4)31(33-25)20-13-6-8-15-22(20)34-27(36)19-12-5-7-14-21(19)32-30(31)34/h5-16,23-25,33H,1-4H3/t23-,24-,25?,31?/m1/s1
InChIKeyMPQDZIAUPAVXAD-DUTAWUFQSA-N
MW504.59 g/mol
LogP3.99
Rot. Bonds2

About (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 42648914) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

Compound Name(3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
PubChem CID42648914
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name(3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
SMILESCc1cccc(C)c1N1C(=O)[C@H]2C(C(C)C)NC3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
InChIInChI=1S/C31H28N4O3/c1-16(2)25-23-24(29(38)35(28(23)37)26-17(3)10-9-11-18(26)4)31(33-25)20-13-6-8-15-22(20)34-27(36)19-12-5-7-14-21(19)32-30(31)34/h5-16,23-25,33H,1-4H3/t23-,24-,25?,31?/m1/s1
InChIKeyMPQDZIAUPAVXAD-DUTAWUFQSA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
The IUPAC name of (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 42648914) is (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.
What is the SMILES notation for (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
The canonical SMILES for (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is Cc1cccc(C)c1N1C(=O)[C@H]2C(C(C)C)NC3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
The InChIKey is MPQDZIAUPAVXAD-DUTAWUFQSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-16(2)25-23-24(29(38)35(28(23)37)26-17(3)10-9-11-18(26)4)31(33-25)20-13-6-8-15-22(20)34-27(36)19-12-5-7-14-21(19)32-30(31)34/h5-16,23-25,33H,1-4H3/t23-,24-,25?,31?/m1/s1.
What are the key properties of (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
(3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 504.59 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2,6-dimethylphenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 42648914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).