N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide

C21H31N7O2S — CID 135233686

IUPACN-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide
SMILESCN(N=O)c1nc(C2=CC3CCC(C2)N3C(=O)/C(N)=C/SN)ccc1NCC(C)(C)C
InChIInChI=1S/C21H31N7O2S/c1-21(2,3)12-24-18-8-7-17(25-19(18)27(4)26-30)13-9-14-5-6-15(10-13)28(14)20(29)16(22)11-31-23/h7-9,11,14-15,24H,5-6,10,12,22-23H2,1-4H3/b16-11-
InChIKeyUOMOBKPYVVCVHS-WJDWOHSUSA-N
MW445.59 g/mol
LogP3.21
Rot. Bonds7

About N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide

N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide (PubChem CID 135233686) has the molecular formula C21H31N7O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide
PubChem CID135233686
Molecular FormulaC21H31N7O2S
Molecular Weight445.59 g/mol
Exact Mass445.23
IUPAC NameN-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide
SMILESCN(N=O)c1nc(C2=CC3CCC(C2)N3C(=O)/C(N)=C/SN)ccc1NCC(C)(C)C
InChIInChI=1S/C21H31N7O2S/c1-21(2,3)12-24-18-8-7-17(25-19(18)27(4)26-30)13-9-14-5-6-15(10-13)28(14)20(29)16(22)11-31-23/h7-9,11,14-15,24H,5-6,10,12,22-23H2,1-4H3/b16-11-
InChIKeyUOMOBKPYVVCVHS-WJDWOHSUSA-N
XLogP3.21
TPSA129.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide?
The IUPAC name of N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide (CID 135233686) is N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide.
What is the SMILES notation for N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide?
The canonical SMILES for N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide is CN(N=O)c1nc(C2=CC3CCC(C2)N3C(=O)/C(N)=C/SN)ccc1NCC(C)(C)C.
What is the InChIKey of N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide?
The InChIKey is UOMOBKPYVVCVHS-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H31N7O2S/c1-21(2,3)12-24-18-8-7-17(25-19(18)27(4)26-30)13-9-14-5-6-15(10-13)28(14)20(29)16(22)11-31-23/h7-9,11,14-15,24H,5-6,10,12,22-23H2,1-4H3/b16-11-.
What are the key properties of N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide?
N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide has a molecular weight of 445.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide is sourced from PubChem (CID 135233686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).