N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide

C30H35N5O — CID 59814714

IUPACN,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2Cc1ccccn1)N(CC)CC
InChIInChI=1S/C30H35N5O/c1-3-33(4-2)30(31)21-12-15-27-29(17-21)36-28-11-6-5-10-26(28)35(27)25-18-23-13-14-24(19-25)34(23)20-22-9-7-8-16-32-22/h5-12,15-17,23-25,31H,3-4,13-14,18-20H2,1-2H3/b31-30-/t23-,24+,25?
InChIKeyQENQWGPKNINDMJ-TXAKRQMKSA-N
MW481.64 g/mol
LogP6.19
Rot. Bonds6

About N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide

N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide (PubChem CID 59814714) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide.

Molecular Properties

Compound NameN,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide
PubChem CID59814714
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC NameN,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2Cc1ccccn1)N(CC)CC
InChIInChI=1S/C30H35N5O/c1-3-33(4-2)30(31)21-12-15-27-29(17-21)36-28-11-6-5-10-26(28)35(27)25-18-23-13-14-24(19-25)34(23)20-22-9-7-8-16-32-22/h5-12,15-17,23-25,31H,3-4,13-14,18-20H2,1-2H3/b31-30-/t23-,24+,25?
InChIKeyQENQWGPKNINDMJ-TXAKRQMKSA-N
XLogP6.19
TPSA55.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-yl-10-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine
CID 59814684
3-pyridin-4-yl-10-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazine
CID 11591035
10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-4-ylphenoxazine
CID 11619300
3-methyl-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenoxazine
CID 71055694
2-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79015062
N-propyl-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740133
[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 82242881
diethylamino 10-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenoxazine-3-carboxylate
CID 87847686
9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthen-4-ol
CID 15986447
4-[[3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2H-furan-5-one
CID 68915526
N-[2-[10-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide
CID 11526496
3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 138608098

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide?
The IUPAC name of N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide (CID 59814714) is N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide.
What is the SMILES notation for N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide?
The canonical SMILES for N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide is [H]/N=C(/c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2Cc1ccccn1)N(CC)CC.
What is the InChIKey of N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide?
The InChIKey is QENQWGPKNINDMJ-TXAKRQMKSA-N. The full InChI is InChI=1S/C30H35N5O/c1-3-33(4-2)30(31)21-12-15-27-29(17-21)36-28-11-6-5-10-26(28)35(27)25-18-23-13-14-24(19-25)34(23)20-22-9-7-8-16-32-22/h5-12,15-17,23-25,31H,3-4,13-14,18-20H2,1-2H3/b31-30-/t23-,24+,25?.
What are the key properties of N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide?
N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide has a molecular weight of 481.64 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-10-[(1R,5S)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazine-3-carboximidamide is sourced from PubChem (CID 59814714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).