1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde

C44H60N5O6PS — CID 168981055

IUPAC1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde
SMILESCC(C)COC(=O)C(NP(Cc1ccc2sc(C=O)cc2c1)Oc1ccccc1)C(C)C.CN.O=C1CCCCC2CCCN12.O=CN1CC(c2cccnc2)C1
InChIInChI=1S/C25H30NO4PS.C9H10N2O.C9H15NO.CH5N/c1-17(2)15-29-25(28)24(18(3)4)26-31(30-21-8-6-5-7-9-21)16-19-10-11-23-20(12-19)13-22(14-27)32-23;12-7-11-5-9(6-11)8-2-1-3-10-4-8;11-9-6-2-1-4-8-5-3-7-10(8)9;1-2/h5-14,17-18,24,26H,15-16H2,1-4H3;1-4,7,9H,5-6H2;8H,1-7H2;2H2,1H3
InChIKeyZCFLEHGYUQZITN-UHFFFAOYSA-N
MW818.03 g/mol
LogP8.18
Rot. Bonds13

About 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde

1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde (PubChem CID 168981055) has the molecular formula C44H60N5O6PS and a molecular weight of 818.03 g/mol. Its IUPAC name is 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde.

Molecular Properties

Compound Name1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde
PubChem CID168981055
Molecular FormulaC44H60N5O6PS
Molecular Weight818.03 g/mol
Exact Mass817.40
IUPAC Name1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde
SMILESCC(C)COC(=O)C(NP(Cc1ccc2sc(C=O)cc2c1)Oc1ccccc1)C(C)C.CN.O=C1CCCCC2CCCN12.O=CN1CC(c2cccnc2)C1
InChIInChI=1S/C25H30NO4PS.C9H10N2O.C9H15NO.CH5N/c1-17(2)15-29-25(28)24(18(3)4)26-31(30-21-8-6-5-7-9-21)16-19-10-11-23-20(12-19)13-22(14-27)32-23;12-7-11-5-9(6-11)8-2-1-3-10-4-8;11-9-6-2-1-4-8-5-3-7-10(8)9;1-2/h5-14,17-18,24,26H,15-16H2,1-4H3;1-4,7,9H,5-6H2;8H,1-7H2;2H2,1H3
InChIKeyZCFLEHGYUQZITN-UHFFFAOYSA-N
XLogP8.18
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde?
The IUPAC name of 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde (CID 168981055) is 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde.
What is the SMILES notation for 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde?
The canonical SMILES for 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde is CC(C)COC(=O)C(NP(Cc1ccc2sc(C=O)cc2c1)Oc1ccccc1)C(C)C.CN.O=C1CCCCC2CCCN12.O=CN1CC(c2cccnc2)C1.
What is the InChIKey of 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde?
The InChIKey is ZCFLEHGYUQZITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO4PS.C9H10N2O.C9H15NO.CH5N/c1-17(2)15-29-25(28)24(18(3)4)26-31(30-21-8-6-5-7-9-21)16-19-10-11-23-20(12-19)13-22(14-27)32-23;12-7-11-5-9(6-11)8-2-1-3-10-4-8;11-9-6-2-1-4-8-5-3-7-10(8)9;1-2/h5-14,17-18,24,26H,15-16H2,1-4H3;1-4,7,9H,5-6H2;8H,1-7H2;2H2,1H3.
What are the key properties of 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde?
1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde has a molecular weight of 818.03 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde is sourced from PubChem (CID 168981055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).