(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione

C33H47N5O5 — CID 162634464

IUPAC(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
SMILESCCc1nccn1CCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)NCCCc3cc(cc(OC)c3OC)CCC(=O)N1C2
InChIInChI=1S/C33H47N5O5/c1-4-29-34-14-16-36(29)15-12-31(40)37-20-24-18-26(22-37)27-8-5-9-30(39)35-13-6-7-25-17-23(10-11-32(41)38(27)21-24)19-28(42-2)33(25)43-3/h14,16-17,19,24,26-27H,4-13,15,18,20-22H2,1-3H3,(H,35,39)/t24-,26+,27-/m0/s1
InChIKeyOQIABSLNUWWHMM-OIKPOIBNSA-N
MW593.77 g/mol
LogP3.39
Rot. Bonds6

About (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione

(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione (PubChem CID 162634464) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione.

Molecular Properties

Compound Name(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
PubChem CID162634464
Molecular FormulaC33H47N5O5
Molecular Weight593.77 g/mol
Exact Mass593.36
IUPAC Name(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
SMILESCCc1nccn1CCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)NCCCc3cc(cc(OC)c3OC)CCC(=O)N1C2
InChIInChI=1S/C33H47N5O5/c1-4-29-34-14-16-36(29)15-12-31(40)37-20-24-18-26(22-37)27-8-5-9-30(39)35-13-6-7-25-17-23(10-11-32(41)38(27)21-24)19-28(42-2)33(25)43-3/h14,16-17,19,24,26-27H,4-13,15,18,20-22H2,1-3H3,(H,35,39)/t24-,26+,27-/m0/s1
InChIKeyOQIABSLNUWWHMM-OIKPOIBNSA-N
XLogP3.39
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione with MolForge

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Related Compounds

(1R,2S,21S)-12,13-dimethoxy-23-(1-methyl-2-oxopyridine-4-carbonyl)-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638854
(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638407
(1R,2S,21S)-23-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162627900
(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162628152
N-[4-[(1R,2S,21S)-12,13-dimethoxy-6,18-dioxo-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-23-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 162634927
(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195007
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125430728
(1S,2R,9R)-11-[2-(5-methoxyindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125427753
(1R,2R,9R)-11-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195029
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
3-(2-ethylimidazol-1-yl)-N-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125176327

Frequently Asked Questions

What is the IUPAC name of (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The IUPAC name of (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione (CID 162634464) is (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione.
What is the SMILES notation for (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The canonical SMILES for (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione is CCc1nccn1CCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)NCCCc3cc(cc(OC)c3OC)CCC(=O)N1C2.
What is the InChIKey of (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The InChIKey is OQIABSLNUWWHMM-OIKPOIBNSA-N. The full InChI is InChI=1S/C33H47N5O5/c1-4-29-34-14-16-36(29)15-12-31(40)37-20-24-18-26(22-37)27-8-5-9-30(39)35-13-6-7-25-17-23(10-11-32(41)38(27)21-24)19-28(42-2)33(25)43-3/h14,16-17,19,24,26-27H,4-13,15,18,20-22H2,1-3H3,(H,35,39)/t24-,26+,27-/m0/s1.
What are the key properties of (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione has a molecular weight of 593.77 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione is sourced from PubChem (CID 162634464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).