[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate

C40H58BN5O6 — CID 163514909

IUPAC[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate
SMILESCC1(C)[C@@H]2C[C@H]3OB(C4(NC(=O)O[C@H]5CCCN(C(=O)C(C#N)CCC(C)(C)N6CCN(C7COC7)CC6)C5)CC4c4ccccc4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C40H58BN5O6/c1-37(2,46-18-16-44(17-19-46)30-25-49-26-30)14-13-28(23-42)35(47)45-15-9-12-31(24-45)50-36(48)43-40(22-32(40)27-10-7-6-8-11-27)41-51-34-21-29-20-33(38(29,3)4)39(34,5)52-41/h6-8,10-11,28-34H,9,12-22,24-26H2,1-5H3,(H,43,48)/t28?,29-,31-,32?,33-,34+,39-,40?/m0/s1
InChIKeyDFWCRCXYKMBYRI-XJZPKSATSA-N
MW715.74 g/mol
LogP4.61
Rot. Bonds10

About [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate

[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate (PubChem CID 163514909) has the molecular formula C40H58BN5O6 and a molecular weight of 715.74 g/mol. Its IUPAC name is [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate
PubChem CID163514909
Molecular FormulaC40H58BN5O6
Molecular Weight715.74 g/mol
Exact Mass715.45
IUPAC Name[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate
SMILESCC1(C)[C@@H]2C[C@H]3OB(C4(NC(=O)O[C@H]5CCCN(C(=O)C(C#N)CCC(C)(C)N6CCN(C7COC7)CC6)C5)CC4c4ccccc4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C40H58BN5O6/c1-37(2,46-18-16-44(17-19-46)30-25-49-26-30)14-13-28(23-42)35(47)45-15-9-12-31(24-45)50-36(48)43-40(22-32(40)27-10-7-6-8-11-27)41-51-34-21-29-20-33(38(29,3)4)39(34,5)52-41/h6-8,10-11,28-34H,9,12-22,24-26H2,1-5H3,(H,43,48)/t28?,29-,31-,32?,33-,34+,39-,40?/m0/s1
InChIKeyDFWCRCXYKMBYRI-XJZPKSATSA-N
XLogP4.61
TPSA116.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.74
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate?
The IUPAC name of [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate (CID 163514909) is [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate.
What is the SMILES notation for [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate?
The canonical SMILES for [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate is CC1(C)[C@@H]2C[C@H]3OB(C4(NC(=O)O[C@H]5CCCN(C(=O)C(C#N)CCC(C)(C)N6CCN(C7COC7)CC6)C5)CC4c4ccccc4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate?
The InChIKey is DFWCRCXYKMBYRI-XJZPKSATSA-N. The full InChI is InChI=1S/C40H58BN5O6/c1-37(2,46-18-16-44(17-19-46)30-25-49-26-30)14-13-28(23-42)35(47)45-15-9-12-31(24-45)50-36(48)43-40(22-32(40)27-10-7-6-8-11-27)41-51-34-21-29-20-33(38(29,3)4)39(34,5)52-41/h6-8,10-11,28-34H,9,12-22,24-26H2,1-5H3,(H,43,48)/t28?,29-,31-,32?,33-,34+,39-,40?/m0/s1.
What are the key properties of [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate?
[(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate has a molecular weight of 715.74 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-cyano-5-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]hexanoyl]piperidin-3-yl] N-[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]carbamate is sourced from PubChem (CID 163514909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).