tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C22H35N5O5 — CID 20825963

IUPACtert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCOCCNc1ccc2c(n1)CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H35N5O5/c1-21(2,3)31-19(28)25-18(26-20(29)32-22(4,5)6)27-12-10-16-15(14-27)8-9-17(24-16)23-11-13-30-7/h8-9H,10-14H2,1-7H3,(H,23,24)(H,25,26,28,29)
InChIKeyMIWNTPPNRPNLDM-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 20825963) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID20825963
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Nametert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCOCCNc1ccc2c(n1)CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H35N5O5/c1-21(2,3)31-19(28)25-18(26-20(29)32-22(4,5)6)27-12-10-16-15(14-27)8-9-17(24-16)23-11-13-30-7/h8-9H,10-14H2,1-7H3,(H,23,24)(H,25,26,28,29)
InChIKeyMIWNTPPNRPNLDM-UHFFFAOYSA-N
XLogP3.31
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123
6-methanidyl-N-(2-methoxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 20825839
tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 158669449
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylamino)ethyl]carbamate
CID 114518201
tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118188
(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 156676121
(2Z)-2-[2-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 172972644
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 20825963) is tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is COCCNc1ccc2c(n1)CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is MIWNTPPNRPNLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-21(2,3)31-19(28)25-18(26-20(29)32-22(4,5)6)27-12-10-16-15(14-27)8-9-17(24-16)23-11-13-30-7/h8-9H,10-14H2,1-7H3,(H,23,24)(H,25,26,28,29).
What are the key properties of tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 449.55 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 20825963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).