7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C27H34ClN5O3 — CID 155918357

IUPAC7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCN1C(=O)CCCN(CC2=Cc3cc(Cl)ccc3OC2)CCCNC(=O)c2nn(C)c3c2CC1CC3
InChIInChI=1S/C27H34ClN5O3/c1-31-21-7-8-23-22(15-21)26(30-32(23)2)27(35)29-10-4-12-33(11-3-5-25(31)34)16-18-13-19-14-20(28)6-9-24(19)36-17-18/h6,9,13-14,21H,3-5,7-8,10-12,15-17H2,1-2H3,(H,29,35)
InChIKeyXJRFRNOEUJAVKA-UHFFFAOYSA-N
MW512.05 g/mol
LogP3.08
Rot. Bonds2

About 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 155918357) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

Molecular Properties

Compound Name7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
PubChem CID155918357
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCN1C(=O)CCCN(CC2=Cc3cc(Cl)ccc3OC2)CCCNC(=O)c2nn(C)c3c2CC1CC3
InChIInChI=1S/C27H34ClN5O3/c1-31-21-7-8-23-22(15-21)26(30-32(23)2)27(35)29-10-4-12-33(11-3-5-25(31)34)16-18-13-19-14-20(28)6-9-24(19)36-17-18/h6,9,13-14,21H,3-5,7-8,10-12,15-17H2,1-2H3,(H,29,35)
InChIKeyXJRFRNOEUJAVKA-UHFFFAOYSA-N
XLogP3.08
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione with MolForge

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Related Compounds

7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155504095
12,17-dimethyl-7-(4-phenoxybutanoyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155503442
14,19-dimethyl-11-(2-methylpropyl)-6-(pyridine-4-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155497612
(4R,5S)-7-[(6-chloro-2H-chromen-3-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135119230
[4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 134700369
14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155507486
1-[(6-chloro-2H-chromen-3-yl)methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 163314072
(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 157016573
7-[(6-chloro-2H-chromen-3-yl)methyl]-3-(3,4-dihydro-2H-chromen-3-yl)-1-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 45162320
N-[[(3S)-1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 97282357
17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157011619
7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione
CID 155500090

Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The IUPAC name of 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 155918357) is 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.
What is the SMILES notation for 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The canonical SMILES for 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is CN1C(=O)CCCN(CC2=Cc3cc(Cl)ccc3OC2)CCCNC(=O)c2nn(C)c3c2CC1CC3.
What is the InChIKey of 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The InChIKey is XJRFRNOEUJAVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-31-21-7-8-23-22(15-21)26(30-32(23)2)27(35)29-10-4-12-33(11-3-5-25(31)34)16-18-13-19-14-20(28)6-9-24(19)36-17-18/h6,9,13-14,21H,3-5,7-8,10-12,15-17H2,1-2H3,(H,29,35).
What are the key properties of 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione has a molecular weight of 512.05 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is sourced from PubChem (CID 155918357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).