tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C46H53N9O3 — CID 134474043

IUPACtert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[H]/N=C(\c1ncc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)nc1NCc1ccc(OC)cc1)N1CCCc2nc(N=C(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C46H53N9O3/c1-45(2,3)58-44(56)50-31-46(4)24-27-54(28-25-46)39-30-48-41(43(53-39)49-29-32-18-20-35(57-5)21-19-32)42(47)55-26-12-17-36-37(55)22-23-38(51-36)52-40(33-13-8-6-9-14-33)34-15-10-7-11-16-34/h6-11,13-16,18-23,30,47H,12,17,24-29,31H2,1-5H3,(H,49,53)(H,50,56)/b47-42+
InChIKeyRVZLPOGJIHCMOV-OZTAUNDOSA-N
MW779.99 g/mol
LogP8.57
Rot. Bonds11

About tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 134474043) has the molecular formula C46H53N9O3 and a molecular weight of 779.99 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID134474043
Molecular FormulaC46H53N9O3
Molecular Weight779.99 g/mol
Exact Mass779.43
IUPAC Nametert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[H]/N=C(\c1ncc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)nc1NCc1ccc(OC)cc1)N1CCCc2nc(N=C(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C46H53N9O3/c1-45(2,3)58-44(56)50-31-46(4)24-27-54(28-25-46)39-30-48-41(43(53-39)49-29-32-18-20-35(57-5)21-19-32)42(47)55-26-12-17-36-37(55)22-23-38(51-36)52-40(33-13-8-6-9-14-33)34-15-10-7-11-16-34/h6-11,13-16,18-23,30,47H,12,17,24-29,31H2,1-5H3,(H,49,53)(H,50,56)/b47-42+
InChIKeyRVZLPOGJIHCMOV-OZTAUNDOSA-N
XLogP8.57
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.99
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 134474043) is tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is [H]/N=C(\c1ncc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)nc1NCc1ccc(OC)cc1)N1CCCc2nc(N=C(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is RVZLPOGJIHCMOV-OZTAUNDOSA-N. The full InChI is InChI=1S/C46H53N9O3/c1-45(2,3)58-44(56)50-31-46(4)24-27-54(28-25-46)39-30-48-41(43(53-39)49-29-32-18-20-35(57-5)21-19-32)42(47)55-26-12-17-36-37(55)22-23-38(51-36)52-40(33-13-8-6-9-14-33)34-15-10-7-11-16-34/h6-11,13-16,18-23,30,47H,12,17,24-29,31H2,1-5H3,(H,49,53)(H,50,56)/b47-42+.
What are the key properties of tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 779.99 g/mol, XLogP of 8.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl]-6-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 134474043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).