7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide

C26H32N4O3 — CID 58041649

IUPAC7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide
SMILESO=C(CCCCCCNC(=O)Nc1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C26H32N4O3/c31-24(29-33-19-20-10-4-3-5-11-20)15-6-1-2-7-16-27-26(32)28-23-18-30-17-9-13-21-12-8-14-22(23)25(21)30/h3-5,8,10-12,14,18H,1-2,6-7,9,13,15-17,19H2,(H,29,31)(H2,27,28,32)
InChIKeyYKKGVJSMNCGLFR-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.91
Rot. Bonds11

About 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide

7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide (PubChem CID 58041649) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide.

Molecular Properties

Compound Name7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide
PubChem CID58041649
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide
SMILESO=C(CCCCCCNC(=O)Nc1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C26H32N4O3/c31-24(29-33-19-20-10-4-3-5-11-20)15-6-1-2-7-16-27-26(32)28-23-18-30-17-9-13-21-12-8-14-22(23)25(21)30/h3-5,8,10-12,14,18H,1-2,6-7,9,13,15-17,19H2,(H,29,31)(H2,27,28,32)
InChIKeyYKKGVJSMNCGLFR-UHFFFAOYSA-N
XLogP4.91
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
CID 157339238
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
7-amino-N-phenylmethoxyheptanamide
CID 59535540
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
N-phenylmethoxyhexanamide
CID 60717350
2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide
CID 173156105
4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-N-phenylmethoxybutanamide
CID 86596090

Frequently Asked Questions

What is the IUPAC name of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide?
The IUPAC name of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide (CID 58041649) is 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide.
What is the SMILES notation for 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide?
The canonical SMILES for 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide is O=C(CCCCCCNC(=O)Nc1cn2c3c(cccc13)CCC2)NOCc1ccccc1.
What is the InChIKey of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide?
The InChIKey is YKKGVJSMNCGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c31-24(29-33-19-20-10-4-3-5-11-20)15-6-1-2-7-16-27-26(32)28-23-18-30-17-9-13-21-12-8-14-22(23)25(21)30/h3-5,8,10-12,14,18H,1-2,6-7,9,13,15-17,19H2,(H,29,31)(H2,27,28,32).
What are the key properties of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide?
7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide has a molecular weight of 448.57 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide is sourced from PubChem (CID 58041649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).