(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one

C27H32N6O4 — CID 135102025

IUPAC(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCCOc1cccnc1C(=O)NC1[C@@H]3CC[C@H]1CN(C2)C3
InChIInChI=1S/C27H32N6O4/c1-35-23-6-2-5-20-15-32-13-18-8-9-19(14-32)24(18)29-27(34)25-22(7-3-10-28-25)36-12-4-11-33-16-21(30-31-33)17-37-26(20)23/h2-3,5-7,10,16,18-19,24H,4,8-9,11-15,17H2,1H3,(H,29,34)/t18-,19+,24?
InChIKeyDEVDRUBUSKNXHZ-QRQCMCJISA-N
MW504.59 g/mol
LogP2.68
Rot. Bonds1

About (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one

(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one (PubChem CID 135102025) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one.

Molecular Properties

Compound Name(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
PubChem CID135102025
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCCOc1cccnc1C(=O)NC1[C@@H]3CC[C@H]1CN(C2)C3
InChIInChI=1S/C27H32N6O4/c1-35-23-6-2-5-20-15-32-13-18-8-9-19(14-32)24(18)29-27(34)25-22(7-3-10-28-25)36-12-4-11-33-16-21(30-31-33)17-37-26(20)23/h2-3,5-7,10,16,18-19,24H,4,8-9,11-15,17H2,1H3,(H,29,34)/t18-,19+,24?
InChIKeyDEVDRUBUSKNXHZ-QRQCMCJISA-N
XLogP2.68
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one with MolForge

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Related Compounds

(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
CID 135105904
5-methoxy-11,14-dimethyl-3,22-dioxa-11,14,17,26,27,28-hexazatetracyclo[24.2.1.04,9.016,21]nonacosa-1(29),4(9),5,7,16(21),17,19,27-octaen-15-one
CID 135110567
(6S,7S)-15,27-dimethoxy-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.16,9.119,22.03,7.011,16]dotriaconta-1(28),11(16),12,14,19(31),20,26,29-octaen-2-one
CID 135110989
21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
CID 135109837
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131942139
11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
CID 135106527
9-oxa-1,4,13,14,15,21-hexazatetracyclo[19.2.2.113,16.03,8]hexacosa-3(8),4,6,14,16(26)-pentaene-2,20-dione
CID 135099594
5-methoxy-19-methyl-3,23-dioxa-11,15,26,27,28-pentazatetracyclo[24.2.1.04,9.017,22]nonacosa-1(29),4(9),5,7,17(22),18,20,27-octaene-10,16-dione
CID 135097234
(4S,8S)-6-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131915317
(4S,8S)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131929360
(4S,8S)-6-(2-propylpentanoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131906791
(4S,8S)-6-(5-ethylthiophene-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131922820

Frequently Asked Questions

What is the IUPAC name of (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one?
The IUPAC name of (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one (CID 135102025) is (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one.
What is the SMILES notation for (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one?
The canonical SMILES for (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one is COc1cccc2c1OCc1cn(nn1)CCCOc1cccnc1C(=O)NC1[C@@H]3CC[C@H]1CN(C2)C3.
What is the InChIKey of (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one?
The InChIKey is DEVDRUBUSKNXHZ-QRQCMCJISA-N. The full InChI is InChI=1S/C27H32N6O4/c1-35-23-6-2-5-20-15-32-13-18-8-9-19(14-32)24(18)29-27(34)25-22(7-3-10-28-25)36-12-4-11-33-16-21(30-31-33)17-37-26(20)23/h2-3,5-7,10,16,18-19,24H,4,8-9,11-15,17H2,1H3,(H,29,34)/t18-,19+,24?.
What are the key properties of (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one?
(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one has a molecular weight of 504.59 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one is sourced from PubChem (CID 135102025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).