tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate

C30H44N8O3 — CID 144521267

IUPACtert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate
SMILESCC1(NC(=O)Nc2ccc3ncc(C(=CN)/C=N/CCCN4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)CCCC1
InChIInChI=1S/C30H44N8O3/c1-29(2,3)41-28(40)38-16-14-37(15-17-38)13-7-12-32-20-23(19-31)22-18-25-24(33-21-22)8-9-26(34-25)35-27(39)36-30(4)10-5-6-11-30/h8-9,18-21H,5-7,10-17,31H2,1-4H3,(H2,34,35,36,39)/b23-19?,32-20+
InChIKeyQXAUVMPZYPWFGX-JYLRKEFOSA-N
MW564.74 g/mol
LogP4.40
Rot. Bonds8

About tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate (PubChem CID 144521267) has the molecular formula C30H44N8O3 and a molecular weight of 564.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate
PubChem CID144521267
Molecular FormulaC30H44N8O3
Molecular Weight564.74 g/mol
Exact Mass564.35
IUPAC Nametert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate
SMILESCC1(NC(=O)Nc2ccc3ncc(C(=CN)/C=N/CCCN4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)CCCC1
InChIInChI=1S/C30H44N8O3/c1-29(2,3)41-28(40)38-16-14-37(15-17-38)13-7-12-32-20-23(19-31)22-18-25-24(33-21-22)8-9-26(34-25)35-27(39)36-30(4)10-5-6-11-30/h8-9,18-21H,5-7,10-17,31H2,1-4H3,(H2,34,35,36,39)/b23-19?,32-20+
InChIKeyQXAUVMPZYPWFGX-JYLRKEFOSA-N
XLogP4.40
TPSA138.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.74
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate
CID 144521313
tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate
CID 144666174
2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine
CID 148614261
(5R)-7-[3-[[3-amino-2-[6-[(2-methyl-5-propan-2-yl-1H-pyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]-N,N,5-trimethyl-4,7-diazaspiro[2.5]octane-4-carboxamide
CID 163503185
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402
1-[7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1,5-naphthyridin-2-yl]-3-(cyclopentylmethyl)urea
CID 144521336
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
7-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
CID 154440671
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate (CID 144521267) is tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate is CC1(NC(=O)Nc2ccc3ncc(C(=CN)/C=N/CCCN4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)CCCC1.
What is the InChIKey of tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate?
The InChIKey is QXAUVMPZYPWFGX-JYLRKEFOSA-N. The full InChI is InChI=1S/C30H44N8O3/c1-29(2,3)41-28(40)38-16-14-37(15-17-38)13-7-12-32-20-23(19-31)22-18-25-24(33-21-22)8-9-26(34-25)35-27(39)36-30(4)10-5-6-11-30/h8-9,18-21H,5-7,10-17,31H2,1-4H3,(H2,34,35,36,39)/b23-19?,32-20+.
What are the key properties of tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate has a molecular weight of 564.74 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 144521267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).