3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide

C42H68N8O5 — CID 166683530

IUPAC3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
SMILESCCN1CCN(C2NC(NC3COC3)CC(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5ocnc5C)c4C)C3)N2C2CCCCCCCCC2)CC1
InChIInChI=1S/C42H68N8O5/c1-4-47-18-20-49(21-19-47)42-46-40(45-33-26-53-27-33)22-37(50(42)34-12-10-8-6-5-7-9-11-13-34)41(52)43-23-35(51)25-48-17-16-36-30(2)38(15-14-32(36)24-48)54-28-39-31(3)44-29-55-39/h14-15,29,33-35,37,40,42,45-46,51H,4-13,16-28H2,1-3H3,(H,43,52)/t35-,37?,40?,42?/m0/s1
InChIKeyWMJNBMXGLDJXOQ-RDUCXTSOSA-N
MW765.06 g/mol
LogP3.50
Rot. Bonds13

About 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide

3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide (PubChem CID 166683530) has the molecular formula C42H68N8O5 and a molecular weight of 765.06 g/mol. Its IUPAC name is 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
PubChem CID166683530
Molecular FormulaC42H68N8O5
Molecular Weight765.06 g/mol
Exact Mass764.53
IUPAC Name3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
SMILESCCN1CCN(C2NC(NC3COC3)CC(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5ocnc5C)c4C)C3)N2C2CCCCCCCCC2)CC1
InChIInChI=1S/C42H68N8O5/c1-4-47-18-20-49(21-19-47)42-46-40(45-33-26-53-27-33)22-37(50(42)34-12-10-8-6-5-7-9-11-13-34)41(52)43-23-35(51)25-48-17-16-36-30(2)38(15-14-32(36)24-48)54-28-39-31(3)44-29-55-39/h14-15,29,33-35,37,40,42,45-46,51H,4-13,16-28H2,1-3H3,(H,43,52)/t35-,37?,40?,42?/m0/s1
InChIKeyWMJNBMXGLDJXOQ-RDUCXTSOSA-N
XLogP3.50
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?
The IUPAC name of 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide (CID 166683530) is 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?
The canonical SMILES for 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide is CCN1CCN(C2NC(NC3COC3)CC(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5ocnc5C)c4C)C3)N2C2CCCCCCCCC2)CC1.
What is the InChIKey of 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?
The InChIKey is WMJNBMXGLDJXOQ-RDUCXTSOSA-N. The full InChI is InChI=1S/C42H68N8O5/c1-4-47-18-20-49(21-19-47)42-46-40(45-33-26-53-27-33)22-37(50(42)34-12-10-8-6-5-7-9-11-13-34)41(52)43-23-35(51)25-48-17-16-36-30(2)38(15-14-32(36)24-48)54-28-39-31(3)44-29-55-39/h14-15,29,33-35,37,40,42,45-46,51H,4-13,16-28H2,1-3H3,(H,43,52)/t35-,37?,40?,42?/m0/s1.
What are the key properties of 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?
3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide has a molecular weight of 765.06 g/mol, XLogP of 3.50, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclodecyl-2-(4-ethylpiperazin-1-yl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 166683530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).