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

C30H44N6O3 — CID 95790523

IUPAC2-[(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
SMILESCN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3cccnc3)[C@@H](CCCO2)C1
InChIInChI=1S/C30H44N6O3/c1-34(2)13-14-35(3)27-8-9-28-26(16-27)20-32-21-30(38)36-12-10-24(25(22-36)7-5-15-39-28)17-29(37)33-19-23-6-4-11-31-18-23/h4,6,8-9,11,16,18,24-25,32H,5,7,10,12-15,17,19-22H2,1-3H3,(H,33,37)/t24-,25-/m0/s1
InChIKeyVUKXRYFYUYWBMF-DQEYMECFSA-N
MW536.72 g/mol
LogP2.51
Rot. Bonds8

About 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

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 (PubChem CID 95790523) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95790523
Molecular FormulaC30H44N6O3
Molecular Weight536.72 g/mol
Exact Mass536.35
IUPAC Name2-[(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
SMILESCN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3cccnc3)[C@@H](CCCO2)C1
InChIInChI=1S/C30H44N6O3/c1-34(2)13-14-35(3)27-8-9-28-26(16-27)20-32-21-30(38)36-12-10-24(25(22-36)7-5-15-39-28)17-29(37)33-19-23-6-4-11-31-18-23/h4,6,8-9,11,16,18,24-25,32H,5,7,10,12-15,17,19-22H2,1-3H3,(H,33,37)/t24-,25-/m0/s1
InChIKeyVUKXRYFYUYWBMF-DQEYMECFSA-N
XLogP2.51
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-4-ylmethyl)acetamide
CID 56776141
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-(2-acetamidoethyl)-2-[(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 171156288
(3R)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97280642
2-piperidin-3-yl-N-(pyridin-3-ylmethyl)acetamide
CID 62675411
N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135639
N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 122165596
2-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 71988848
2-(3-ethyl-1-hexanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 74693756
2-(2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47150142
2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97483084
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3cccnc3)[C@@H](CCCO2)C1.
What is the InChIKey of 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?
The InChIKey is VUKXRYFYUYWBMF-DQEYMECFSA-N. The full InChI is InChI=1S/C30H44N6O3/c1-34(2)13-14-35(3)27-8-9-28-26(16-27)20-32-21-30(38)36-12-10-24(25(22-36)7-5-15-39-28)17-29(37)33-19-23-6-4-11-31-18-23/h4,6,8-9,11,16,18,24-25,32H,5,7,10,12-15,17,19-22H2,1-3H3,(H,33,37)/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 536.72 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95790523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).