N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide

C27H36N4O3 — CID 54462702

IUPACN-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C27H36N4O3/c1-29-11-13-31(14-12-29)25-9-10-26(33-2)23-8-5-21(19-24(23)25)28-27(32)20-3-6-22(7-4-20)30-15-17-34-18-16-30/h3-4,6-7,9-10,21H,5,8,11-19H2,1-2H3,(H,28,32)/t21-/m1/s1
InChIKeyXCSBGPAPGUIEFO-OAQYLSRUSA-N
MW464.61 g/mol
LogP2.57
Rot. Bonds5

About N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide

N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 54462702) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
PubChem CID54462702
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C27H36N4O3/c1-29-11-13-31(14-12-29)25-9-10-26(33-2)23-8-5-21(19-24(23)25)28-27(32)20-3-6-22(7-4-20)30-15-17-34-18-16-30/h3-4,6-7,9-10,21H,5,8,11-19H2,1-2H3,(H,28,32)/t21-/m1/s1
InChIKeyXCSBGPAPGUIEFO-OAQYLSRUSA-N
XLogP2.57
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide (CID 54462702) is N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide is COc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2.
What is the InChIKey of N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is XCSBGPAPGUIEFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-29-11-13-31(14-12-29)25-9-10-26(33-2)23-8-5-21(19-24(23)25)28-27(32)20-3-6-22(7-4-20)30-15-17-34-18-16-30/h3-4,6-7,9-10,21H,5,8,11-19H2,1-2H3,(H,28,32)/t21-/m1/s1.
What are the key properties of N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide?
N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 464.61 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 54462702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).