N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide

C35H45N9O4 — CID 155995788

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide
SMILESCc1cc(C)n(CCNC(=O)CN2CCCCCOc3ccccc3N(CC(=O)NCCn3nc(C)cc3C)c3cncc(c3)C2=O)n1
InChIInChI=1S/C35H45N9O4/c1-25-18-27(3)43(39-25)15-12-37-33(45)23-41-14-8-5-9-17-48-32-11-7-6-10-31(32)42(30-20-29(35(41)47)21-36-22-30)24-34(46)38-13-16-44-28(4)19-26(2)40-44/h6-7,10-11,18-22H,5,8-9,12-17,23-24H2,1-4H3,(H,37,45)(H,38,46)
InChIKeyDZLXXZHSYLBCBD-UHFFFAOYSA-N
MW655.80 g/mol
LogP3.48
Rot. Bonds10

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide (PubChem CID 155995788) has the molecular formula C35H45N9O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide
PubChem CID155995788
Molecular FormulaC35H45N9O4
Molecular Weight655.80 g/mol
Exact Mass655.36
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide
SMILESCc1cc(C)n(CCNC(=O)CN2CCCCCOc3ccccc3N(CC(=O)NCCn3nc(C)cc3C)c3cncc(c3)C2=O)n1
InChIInChI=1S/C35H45N9O4/c1-25-18-27(3)43(39-25)15-12-37-33(45)23-41-14-8-5-9-17-48-32-11-7-6-10-31(32)42(30-20-29(35(41)47)21-36-22-30)24-34(46)38-13-16-44-28(4)19-26(2)40-44/h6-7,10-11,18-22H,5,8-9,12-17,23-24H2,1-4H3,(H,37,45)(H,38,46)
InChIKeyDZLXXZHSYLBCBD-UHFFFAOYSA-N
XLogP3.48
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide with MolForge

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Related Compounds

2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 155995785
2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one
CID 155995795
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 100831133
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-phenylpropanamide
CID 35761342
2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]acetamide
CID 82110482
N-(2-imidazol-1-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51072501
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pentanamide
CID 71782926
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 7444942
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559428
2-(1,3-dioxoisoindol-2-yl)-N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 121169761
(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 99957148
(3R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 99957145

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide (CID 155995788) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide is Cc1cc(C)n(CCNC(=O)CN2CCCCCOc3ccccc3N(CC(=O)NCCn3nc(C)cc3C)c3cncc(c3)C2=O)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide?
The InChIKey is DZLXXZHSYLBCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O4/c1-25-18-27(3)43(39-25)15-12-37-33(45)23-41-14-8-5-9-17-48-32-11-7-6-10-31(32)42(30-20-29(35(41)47)21-36-22-30)24-34(46)38-13-16-44-28(4)19-26(2)40-44/h6-7,10-11,18-22H,5,8-9,12-17,23-24H2,1-4H3,(H,37,45)(H,38,46).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide has a molecular weight of 655.80 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-oxoethyl]-16-oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]acetamide is sourced from PubChem (CID 155995788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).