2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone

C28H42N4O — CID 166318888

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone
SMILESO=C(CC1CCCC2CCCCC21)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1
InChIInChI=1S/C28H42N4O/c33-27(16-21-8-5-7-20-6-1-2-9-24(20)21)31-14-12-22-17-32(18-23(22)13-15-31)28-25-10-3-4-11-26(25)29-19-30-28/h19-24H,1-18H2/t20?,21?,22-,23+,24?
InChIKeyMWNGAMMGUAMVFK-BSZVUXMWSA-N
MW450.67 g/mol
LogP5.03
Rot. Bonds3

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone (PubChem CID 166318888) has the molecular formula C28H42N4O and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone
PubChem CID166318888
Molecular FormulaC28H42N4O
Molecular Weight450.67 g/mol
Exact Mass450.34
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone
SMILESO=C(CC1CCCC2CCCCC21)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1
InChIInChI=1S/C28H42N4O/c33-27(16-21-8-5-7-20-6-1-2-9-24(20)21)31-14-12-22-17-32(18-23(22)13-15-31)28-25-10-3-4-11-26(25)29-19-30-28/h19-24H,1-18H2/t20?,21?,22-,23+,24?
InChIKeyMWNGAMMGUAMVFK-BSZVUXMWSA-N
XLogP5.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone (CID 166318888) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone is O=C(CC1CCCC2CCCCC21)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone?
The InChIKey is MWNGAMMGUAMVFK-BSZVUXMWSA-N. The full InChI is InChI=1S/C28H42N4O/c33-27(16-21-8-5-7-20-6-1-2-9-24(20)21)31-14-12-22-17-32(18-23(22)13-15-31)28-25-10-3-4-11-26(25)29-19-30-28/h19-24H,1-18H2/t20?,21?,22-,23+,24?.
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone has a molecular weight of 450.67 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(3aR,8aS)-2-(5,6,7,8-tetrahydroquinazolin-4-yl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone is sourced from PubChem (CID 166318888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).