(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione

C28H31N3O4 — CID 148922740

IUPAC(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1C)Cc1c-3nc2ccccc2c1C1CCN(C)CC1
InChIInChI=1S/C28H31N3O4/c1-4-28(34)16(2)27(33)35-15-20-21(28)13-23-25-19(14-31(23)26(20)32)24(17-9-11-30(3)12-10-17)18-7-5-6-8-22(18)29-25/h5-8,13,16-17,34H,4,9-12,14-15H2,1-3H3/t16-,28-/m1/s1
InChIKeyPKJWAHVCSYKUER-WVDZOPJMSA-N
MW473.57 g/mol
LogP3.52
Rot. Bonds2

About (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione

(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione (PubChem CID 148922740) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
PubChem CID148922740
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1C)Cc1c-3nc2ccccc2c1C1CCN(C)CC1
InChIInChI=1S/C28H31N3O4/c1-4-28(34)16(2)27(33)35-15-20-21(28)13-23-25-19(14-31(23)26(20)32)24(17-9-11-30(3)12-10-17)18-7-5-6-8-22(18)29-25/h5-8,13,16-17,34H,4,9-12,14-15H2,1-3H3/t16-,28-/m1/s1
InChIKeyPKJWAHVCSYKUER-WVDZOPJMSA-N
XLogP3.52
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione with MolForge

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Related Compounds

(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 72714307
10-cyclopentyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56657487
(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 45269038
(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562964
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15481511
(19S)-10-benzyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13192383
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916820
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10697544
(19S)-19-ethyl-19-hydroxy-10-(trimethylsilylmethylsulfanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57228740
(19S)-10-[(3S)-3-benzyl-2-oxo-1-propan-2-yl-1,4-diazepan-6-yl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 168986435
(19S)-10-(butoxymethyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13100795

Frequently Asked Questions

What is the IUPAC name of (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?
The IUPAC name of (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione (CID 148922740) is (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione.
What is the SMILES notation for (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?
The canonical SMILES for (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione is CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1C)Cc1c-3nc2ccccc2c1C1CCN(C)CC1.
What is the InChIKey of (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?
The InChIKey is PKJWAHVCSYKUER-WVDZOPJMSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-28(34)16(2)27(33)35-15-20-21(28)13-23-25-19(14-31(23)26(20)32)24(17-9-11-30(3)12-10-17)18-7-5-6-8-22(18)29-25/h5-8,13,16-17,34H,4,9-12,14-15H2,1-3H3/t16-,28-/m1/s1.
What are the key properties of (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione?
(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione has a molecular weight of 473.57 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 148922740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).