N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide

C28H34N4O6 — CID 163318158

IUPACN,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)CCC(=O)N(C)C)C[C@@H]1NC2=O
InChIInChI=1S/C28H34N4O6/c1-18-4-7-20-14-24(18)37-17-25(33)29-15-19-5-8-21(9-6-19)38-23-12-13-32(16-22(23)30-28(20)36)27(35)11-10-26(34)31(2)3/h4-9,14,22-23H,10-13,15-17H2,1-3H3,(H,29,33)(H,30,36)/t22-,23-/m0/s1
InChIKeyKJBDAHAWIGMKQM-GOTSBHOMSA-N
MW522.60 g/mol
LogP1.65
Rot. Bonds3

About N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide

N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide (PubChem CID 163318158) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide
PubChem CID163318158
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC NameN,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)CCC(=O)N(C)C)C[C@@H]1NC2=O
InChIInChI=1S/C28H34N4O6/c1-18-4-7-20-14-24(18)37-17-25(33)29-15-19-5-8-21(9-6-19)38-23-12-13-32(16-22(23)30-28(20)36)27(35)11-10-26(34)31(2)3/h4-9,14,22-23H,10-13,15-17H2,1-3H3,(H,29,33)(H,30,36)/t22-,23-/m0/s1
InChIKeyKJBDAHAWIGMKQM-GOTSBHOMSA-N
XLogP1.65
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide with MolForge

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Related Compounds

(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164698202
(3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163312025
(3S,8S)-14-methyl-6-(quinolin-4-ylmethyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164693998
(3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164693544
(3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164690271
(3R,8S)-14-methoxy-6-(5-pyridin-3-ylpentanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164689262
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164700467
(3S,8S)-14-methyl-6-(quinolin-8-ylmethyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164690151
(3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164690978
(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164698767
(3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 164690676

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide?
The IUPAC name of N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide (CID 163318158) is N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide.
What is the SMILES notation for N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide?
The canonical SMILES for N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)CCC(=O)N(C)C)C[C@@H]1NC2=O.
What is the InChIKey of N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide?
The InChIKey is KJBDAHAWIGMKQM-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-18-4-7-20-14-24(18)37-17-25(33)29-15-19-5-8-21(9-6-19)38-23-12-13-32(16-22(23)30-28(20)36)27(35)11-10-26(34)31(2)3/h4-9,14,22-23H,10-13,15-17H2,1-3H3,(H,29,33)(H,30,36)/t22-,23-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide?
N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide has a molecular weight of 522.60 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-4-oxobutanamide is sourced from PubChem (CID 163318158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).