CID 158329791

C38H54BN4O7 — CID 158329791

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCCN2Cc1ccccc1.[B]
InChIInChI=1S/C19H26N2O4.C19H28N2O3.B/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14;1-19(2,3)24-18(22)21-10-9-16-17(14-21)23-12-11-20(16)13-15-7-5-4-6-8-15;/h4-8,15-16H,9-13H2,1-3H3;4-8,16-17H,9-14H2,1-3H3;/t15-,16-;16-,17-;/m00./s1
InChIKeyHZVBJGUAZCXPLH-YGPROGCQSA-N
MW689.68 g/mol
LogP4.94
Rot. Bonds4

About CID 158329791

CID 158329791 (PubChem CID 158329791) has the molecular formula C38H54BN4O7 and a molecular weight of 689.68 g/mol.

Molecular Properties

Compound NameCID 158329791
PubChem CID158329791
Molecular FormulaC38H54BN4O7
Molecular Weight689.68 g/mol
Exact Mass689.41
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCCN2Cc1ccccc1.[B]
InChIInChI=1S/C19H26N2O4.C19H28N2O3.B/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14;1-19(2,3)24-18(22)21-10-9-16-17(14-21)23-12-11-20(16)13-15-7-5-4-6-8-15;/h4-8,15-16H,9-13H2,1-3H3;4-8,16-17H,9-14H2,1-3H3;/t15-,16-;16-,17-;/m00./s1
InChIKeyHZVBJGUAZCXPLH-YGPROGCQSA-N
XLogP4.94
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.68
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 176826814
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
4-benzyl-N-(2-methylcyclopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 71970355
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(thiadiazol-4-yl)methanone
CID 71970205
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97002306
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 158329791?
The IUPAC name of CID 158329791 (CID 158329791) is not available.
What is the SMILES notation for CID 158329791?
The canonical SMILES for CID 158329791 is CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)OCCN2Cc1ccccc1.[B].
What is the InChIKey of CID 158329791?
The InChIKey is HZVBJGUAZCXPLH-YGPROGCQSA-N. The full InChI is InChI=1S/C19H26N2O4.C19H28N2O3.B/c1-19(2,3)25-18(23)20-10-9-15-16(12-20)24-13-17(22)21(15)11-14-7-5-4-6-8-14;1-19(2,3)24-18(22)21-10-9-16-17(14-21)23-12-11-20(16)13-15-7-5-4-6-8-15;/h4-8,15-16H,9-13H2,1-3H3;4-8,16-17H,9-14H2,1-3H3;/t15-,16-;16-,17-;/m00./s1.
What are the key properties of CID 158329791?
CID 158329791 has a molecular weight of 689.68 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158329791 is sourced from PubChem (CID 158329791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).