N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide

C29H53ClN8O5 — CID 162458155

About N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide

N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide (PubChem CID 162458155) has the molecular formula C29H53ClN8O5 and a molecular weight of 629.25 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
• PubChem CID: 162458155
• Molecular Formula: C29H53ClN8O5
• Molecular Weight: 629.25 g/mol
• Exact Mass: 628.38
• IUPAC Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide
• SMILES: CN1CCN(C2NC(NC3COC3)CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)N2)CC1
• InChI: InChI=1S/C29H53ClN8O5/c1-36-6-8-38(9-7-36)29-34-24(10-26(35-29)33-20-15-41-16-20)28(40)32-11-21(39)14-37-5-4-23-19(13-37)2-3-25(27(23)30)42-17-22-12-31-18-43-22/h19-27,29,31,33-35,39H,2-18H2,1H3,(H,32,40)/t19?,21-,22?,23?,24?,25?,26?,27?,29?/m0/s1
• InChIKey: DWHFLRRYPZRZBY-BHKOMDEDSA-N
• XLogP: -2.07
• TPSA: 134.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.25
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide (CID 162458155) is N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide is CN1CCN(C2NC(NC3COC3)CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4Cl)C3)N2)CC1.

What is the InChIKey of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?

The InChIKey is DWHFLRRYPZRZBY-BHKOMDEDSA-N. The full InChI is InChI=1S/C29H53ClN8O5/c1-36-6-8-38(9-7-36)29-34-24(10-26(35-29)33-20-15-41-16-20)28(40)32-11-21(39)14-37-5-4-23-19(13-37)2-3-25(27(23)30)42-17-22-12-31-18-43-22/h19-27,29,31,33-35,39H,2-18H2,1H3,(H,32,40)/t19?,21-,22?,23?,24?,25?,26?,27?,29?/m0/s1.

What are the key properties of N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide?

N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide has a molecular weight of 629.25 g/mol, XLogP of -2.07, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-chloro-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 162458155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).