2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide

C22H30N4O2 — CID 146395359

IUPAC2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
SMILESNc1ccccc1C(=O)NC1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34
InChIInChI=1S/C22H30N4O2/c23-17-8-2-1-6-15(17)21(27)24-18-9-10-19-16-7-4-12-25-11-3-5-14(20(16)25)13-26(19)22(18)28/h1-2,6,8,14,16,18-20H,3-5,7,9-13,23H2,(H,24,27)/t14-,16+,18?,19+,20-/m0/s1
InChIKeyLXXRLUBQAOECPT-ZYITYVDZSA-N
MW382.51 g/mol
LogP1.86
Rot. Bonds2

About 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide

2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide (PubChem CID 146395359) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
PubChem CID146395359
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
SMILESNc1ccccc1C(=O)NC1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34
InChIInChI=1S/C22H30N4O2/c23-17-8-2-1-6-15(17)21(27)24-18-9-10-19-16-7-4-12-25-11-3-5-14(20(16)25)13-26(19)22(18)28/h1-2,6,8,14,16,18-20H,3-5,7,9-13,23H2,(H,24,27)/t14-,16+,18?,19+,20-/m0/s1
InChIKeyLXXRLUBQAOECPT-ZYITYVDZSA-N
XLogP1.86
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-hydroxy-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide
CID 146395363
5-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 54588954
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)benzamide;dihydrochloride
CID 119946727
(1R,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 6350977
(2R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 5321390
(1S,2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 176519862
(1R,9R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 122130813
(1R,2R,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 53320152
2-amino-N-(1-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 119946137
2-amino-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 64655074
2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 61213666
2-amino-N-piperidin-3-ylbenzamide
CID 70159342

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
The IUPAC name of 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide (CID 146395359) is 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide.
What is the SMILES notation for 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
The canonical SMILES for 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide is Nc1ccccc1C(=O)NC1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34.
What is the InChIKey of 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
The InChIKey is LXXRLUBQAOECPT-ZYITYVDZSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-17-8-2-1-6-15(17)21(27)24-18-9-10-19-16-7-4-12-25-11-3-5-14(20(16)25)13-26(19)22(18)28/h1-2,6,8,14,16,18-20H,3-5,7,9-13,23H2,(H,24,27)/t14-,16+,18?,19+,20-/m0/s1.
What are the key properties of 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide?
2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide has a molecular weight of 382.51 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl]benzamide is sourced from PubChem (CID 146395359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).