N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide

C37H43N5O3 — CID 86769401

IUPACN-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1cnc3ccccc3c1)CC2=O
InChIInChI=1S/C37H43N5O3/c1-40(18-16-33-12-6-7-17-38-33)36(43)22-29-15-19-42-26-31(29)11-8-20-45-35-14-5-3-10-32(35)25-41(27-37(42)44)24-28-21-30-9-2-4-13-34(30)39-23-28/h2-7,9-10,12-14,17,21,23,29,31H,8,11,15-16,18-20,22,24-27H2,1H3/t29-,31-/m0/s1
InChIKeyLEUAHYHASIQBQU-SMCANUKXSA-N
MW605.78 g/mol
LogP5.36
Rot. Bonds7

About N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide

N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 86769401) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID86769401
Molecular FormulaC37H43N5O3
Molecular Weight605.78 g/mol
Exact Mass605.34
IUPAC NameN-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1cnc3ccccc3c1)CC2=O
InChIInChI=1S/C37H43N5O3/c1-40(18-16-33-12-6-7-17-38-33)36(43)22-29-15-19-42-26-31(29)11-8-20-45-35-14-5-3-10-32(35)25-41(27-37(42)44)24-28-21-30-9-2-4-13-34(30)39-23-28/h2-7,9-10,12-14,17,21,23,29,31H,8,11,15-16,18-20,22,24-27H2,1H3/t29-,31-/m0/s1
InChIKeyLEUAHYHASIQBQU-SMCANUKXSA-N
XLogP5.36
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide with MolForge

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Related Compounds

N-methyl-2-[(16R,17S)-2-oxo-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769105
(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769058
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 56776143
N-benzyl-N-methyl-2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetamide
CID 71692926
(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769097
2-[(14Z,16S,17S)-4-(cyclopropylmethyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 125415669
N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91910056
(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 100630323
(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769081
3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 56746231
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95790523
3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 26401309

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 86769401) is N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide is CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1cnc3ccccc3c1)CC2=O.
What is the InChIKey of N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is LEUAHYHASIQBQU-SMCANUKXSA-N. The full InChI is InChI=1S/C37H43N5O3/c1-40(18-16-33-12-6-7-17-38-33)36(43)22-29-15-19-42-26-31(29)11-8-20-45-35-14-5-3-10-32(35)25-41(27-37(42)44)24-28-21-30-9-2-4-13-34(30)39-23-28/h2-7,9-10,12-14,17,21,23,29,31H,8,11,15-16,18-20,22,24-27H2,1H3/t29-,31-/m0/s1.
What are the key properties of N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide?
N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 605.78 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 86769401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).