(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine

C24H28N6O — CID 172921873

IUPAC(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
SMILESCc1ccc(N2C[C@@H]3C(/C=N/O)[C@@H]3C2)nc1.[C-]#[N+]C1[C@H]2CN(c3ccc(C)cn3)C[C@@H]12
InChIInChI=1S/C12H15N3O.C12H13N3/c1-8-2-3-12(13-4-8)15-6-10-9(5-14-16)11(10)7-15;1-8-3-4-11(14-5-8)15-6-9-10(7-15)12(9)13-2/h2-5,9-11,16H,6-7H2,1H3;3-5,9-10,12H,6-7H2,1H3/b14-5+;/t9?,10-,11+;9-,10+,12?
InChIKeySJTKZLTZJVNZQF-WFRLEHIESA-N
MW416.53 g/mol
LogP3.28
Rot. Bonds3

About (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine

(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine (PubChem CID 172921873) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
PubChem CID172921873
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine
SMILESCc1ccc(N2C[C@@H]3C(/C=N/O)[C@@H]3C2)nc1.[C-]#[N+]C1[C@H]2CN(c3ccc(C)cn3)C[C@@H]12
InChIInChI=1S/C12H15N3O.C12H13N3/c1-8-2-3-12(13-4-8)15-6-10-9(5-14-16)11(10)7-15;1-8-3-4-11(14-5-8)15-6-9-10(7-15)12(9)13-2/h2-5,9-11,16H,6-7H2,1H3;3-5,9-10,12H,6-7H2,1H3/b14-5+;/t9?,10-,11+;9-,10+,12?
InChIKeySJTKZLTZJVNZQF-WFRLEHIESA-N
XLogP3.28
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine with MolForge

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Related Compounds

2-[Methyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 51101991
2-[Methyl-[1-(2-pyridin-4-ylethyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 53580679
N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]ethanamine
CID 71988512
(E)-2-(6-fluoro-3-pyridinyl)-N-methyl-N-[1-(6-pyrrolidin-1-yl-3-pyridinyl)ethyl]prop-1-en-1-amine
CID 174289498
1-(1-(Pyridin-4-ylmethyl)piperidin-4-yl)-4-(5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 91811600
2-(3-Fluoropyridin-2-yl)-5-[(5-fluoropyridin-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900652
2-(3-Fluoropyridin-2-yl)-5-[(3-methylpyridin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900676
2-(3-Fluoropyridin-2-yl)-5-[(4-methylpyridin-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175649291
2-Methyl-6-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine
CID 45224124
4-Methyl-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyridine
CID 45237033
3-Methyl-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}pyridine
CID 45243979
N-methyl-N-[(7-pyridin-2-yl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]propan-2-amine
CID 97389715

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
The IUPAC name of (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine (CID 172921873) is (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine.
What is the SMILES notation for (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
The canonical SMILES for (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine is Cc1ccc(N2C[C@@H]3C(/C=N/O)[C@@H]3C2)nc1.[C-]#[N+]C1[C@H]2CN(c3ccc(C)cn3)C[C@@H]12.
What is the InChIKey of (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
The InChIKey is SJTKZLTZJVNZQF-WFRLEHIESA-N. The full InChI is InChI=1S/C12H15N3O.C12H13N3/c1-8-2-3-12(13-4-8)15-6-10-9(5-14-16)11(10)7-15;1-8-3-4-11(14-5-8)15-6-9-10(7-15)12(9)13-2/h2-5,9-11,16H,6-7H2,1H3;3-5,9-10,12H,6-7H2,1H3/b14-5+;/t9?,10-,11+;9-,10+,12?.
What are the key properties of (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine?
(1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine has a molecular weight of 416.53 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-isocyano-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane;(NE)-N-[[(1R,5S)-3-(5-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]hydroxylamine is sourced from PubChem (CID 172921873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).