(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

C28H31N3O4 — CID 170411576

IUPAC(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(C)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1c(C)c3c(c(C)c1c2CN(C)C)OCO3
InChIInChI=1S/C28H31N3O4/c1-7-28(4)19-10-20-24-18(12-31(20)27(33)16(19)8-9-21(28)32)17(11-30(5)6)22-14(2)25-26(35-13-34-25)15(3)23(22)29-24/h10H,7-9,11-13H2,1-6H3/t28-/m1/s1
InChIKeyPUTAUGFXZHCIGX-MUUNZHRXSA-N
MW473.57 g/mol
LogP4.02
Rot. Bonds3

About (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (PubChem CID 170411576) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.

Molecular Properties

Compound Name(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
PubChem CID170411576
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(C)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1c(C)c3c(c(C)c1c2CN(C)C)OCO3
InChIInChI=1S/C28H31N3O4/c1-7-28(4)19-10-20-24-18(12-31(20)27(33)16(19)8-9-21(28)32)17(11-30(5)6)22-14(2)25-26(35-13-34-25)15(3)23(22)29-24/h10H,7-9,11-13H2,1-6H3/t28-/m1/s1
InChIKeyPUTAUGFXZHCIGX-MUUNZHRXSA-N
XLogP4.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione with MolForge

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Related Compounds

12-[(dimethylamino)methyl]-7-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
CID 10433102
(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-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 170410991
(19S)-6,8-bis[(dimethylamino)methyl]-10,19-diethyl-7,19-dihydroxy-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 74222501
8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione
CID 67540201
10-[(dimethylamino)methyl]-20-ethyl-20-hydroxy-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 70248016
(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176882055
(5S)-14-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571853
(19S)-10,19-diethyl-7-hydroxy-19-methoxy-8-methyl-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 142109262
(5S)-14-(aminomethyl)-16-bromo-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141181
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(19R)-10,19-diethyl-7,19-dihydroxy-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 159015212
(19S)-7-bromo-10,19-diethyl-19-hydroxy-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 144894531

Frequently Asked Questions

What is the IUPAC name of (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The IUPAC name of (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (CID 170411576) is (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.
What is the SMILES notation for (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The canonical SMILES for (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is CC[C@@]1(C)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1c(C)c3c(c(C)c1c2CN(C)C)OCO3.
What is the InChIKey of (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The InChIKey is PUTAUGFXZHCIGX-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-7-28(4)19-10-20-24-18(12-31(20)27(33)16(19)8-9-21(28)32)17(11-30(5)6)22-14(2)25-26(35-13-34-25)15(3)23(22)29-24/h10H,7-9,11-13H2,1-6H3/t28-/m1/s1.
What are the key properties of (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione has a molecular weight of 473.57 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is sourced from PubChem (CID 170411576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).