3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one

C15H16IN3O — CID 143273029

IUPAC3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(N2CCCc3ccc(CNI)cc32)=C1N
InChIInChI=1S/C15H16IN3O/c1-9-13(17)14(15(9)20)19-6-2-3-11-5-4-10(8-18-16)7-12(11)19/h4-5,7,18H,1-3,6,8,17H2
InChIKeyATQDLBTVYZCESQ-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.19
Rot. Bonds3

About 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one

3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one (PubChem CID 143273029) has the molecular formula C15H16IN3O and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one
PubChem CID143273029
Molecular FormulaC15H16IN3O
Molecular Weight381.22 g/mol
Exact Mass381.03
IUPAC Name3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(N2CCCc3ccc(CNI)cc32)=C1N
InChIInChI=1S/C15H16IN3O/c1-9-13(17)14(15(9)20)19-6-2-3-11-5-4-10(8-18-16)7-12(11)19/h4-5,7,18H,1-3,6,8,17H2
InChIKeyATQDLBTVYZCESQ-UHFFFAOYSA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 59803004
3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 59802949
2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine
CID 145471824
tert-butyl N-[[1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]carbamate
CID 141205583
N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-1-amine
CID 91170986
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26540045
7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 126805682
sodium 3-[6-[(1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-3-pyridinyl]propanoate
CID 59368767
3-[2-methyl-6-[(1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-3-pyridinyl]propanal
CID 89062883
3-amino-4-(6-ethyl-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143345561
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26955686
2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]oxyacetamide
CID 112672962

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one (CID 143273029) is 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(N2CCCc3ccc(CNI)cc32)=C1N.
What is the InChIKey of 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one?
The InChIKey is ATQDLBTVYZCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O/c1-9-13(17)14(15(9)20)19-6-2-3-11-5-4-10(8-18-16)7-12(11)19/h4-5,7,18H,1-3,6,8,17H2.
What are the key properties of 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one?
3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one has a molecular weight of 381.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 143273029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).