(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

C32H32N4O4 — CID 164693998

IUPAC(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
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(Cc3ccnc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C32H32N4O4/c1-21-6-9-23-16-30(21)39-20-31(37)34-17-22-7-10-25(11-8-22)40-29-13-15-36(19-28(29)35-32(23)38)18-24-12-14-33-27-5-3-2-4-26(24)27/h2-12,14,16,28-29H,13,15,17-20H2,1H3,(H,34,37)(H,35,38)/t28-,29-/m0/s1
InChIKeyJXBRJFANJQFTBT-VMPREFPWSA-N
MW536.63 g/mol
LogP4.00
Rot. Bonds2

About (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

(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 (PubChem CID 164693998) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164693998
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name(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
SMILESCc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(Cc3ccnc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C32H32N4O4/c1-21-6-9-23-16-30(21)39-20-31(37)34-17-22-7-10-25(11-8-22)40-29-13-15-36(19-28(29)35-32(23)38)18-24-12-14-33-27-5-3-2-4-26(24)27/h2-12,14,16,28-29H,13,15,17-20H2,1H3,(H,34,37)(H,35,38)/t28-,29-/m0/s1
InChIKeyJXBRJFANJQFTBT-VMPREFPWSA-N
XLogP4.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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-(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-(5-methylsulfonyl-2-pyridinyl)-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 164692284
(3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-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 163307592
(3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696823
(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
(3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-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 164696509
N-methyl-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]sulfonyl]thiophene-2-carboxamide
CID 164699593
(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-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 163310737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(Cc3ccnc4ccccc34)C[C@@H]1NC2=O.
What is the InChIKey of (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?
The InChIKey is JXBRJFANJQFTBT-VMPREFPWSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-21-6-9-23-16-30(21)39-20-31(37)34-17-22-7-10-25(11-8-22)40-29-13-15-36(19-28(29)35-32(23)38)18-24-12-14-33-27-5-3-2-4-26(24)27/h2-12,14,16,28-29H,13,15,17-20H2,1H3,(H,34,37)(H,35,38)/t28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.63 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164693998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).