(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione

C23H25N5O4 — CID 155148795

IUPAC(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione
SMILESCn1cc2c(n1)C(=O)NCCCCOC1=N[C@H](CC(=O)C=C1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H25N5O4/c1-28-14-19-21(27-28)23(31)24-9-2-3-10-32-20-8-7-18(29)13-17(25-20)12-15-5-4-6-16(11-15)22(30)26-19/h4-8,11,14,17H,2-3,9-10,12-13H2,1H3,(H,24,31)(H,26,30)/t17-/m0/s1
InChIKeyTVRROFWCQFGNBJ-KRWDZBQOSA-N
MW435.48 g/mol
LogP2.05
Rot. Bonds

About (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione

(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione (PubChem CID 155148795) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione.

Molecular Properties

Compound Name(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione
PubChem CID155148795
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione
SMILESCn1cc2c(n1)C(=O)NCCCCOC1=N[C@H](CC(=O)C=C1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H25N5O4/c1-28-14-19-21(27-28)23(31)24-9-2-3-10-32-20-8-7-18(29)13-17(25-20)12-15-5-4-6-16(11-15)22(30)26-19/h4-8,11,14,17H,2-3,9-10,12-13H2,1H3,(H,24,31)(H,26,30)/t17-/m0/s1
InChIKeyTVRROFWCQFGNBJ-KRWDZBQOSA-N
XLogP2.05
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione with MolForge

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Related Compounds

17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione
CID 122470003
11-methyl-18-oxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 118641119
11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 90431454
17-methyl-10-oxa-4,5,7,13,16,17,20-heptazapentacyclo[20.3.1.12,5.17,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
CID 130473835
11-methyl-18-oxa-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 157487583
10-methyl-3-oxa-7,10,11,14,21,23,27-heptazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
CID 86299494
10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 86299140
12-tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 159800023
(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione
CID 140797929
10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 90431295
(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
CID 122472100
(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
CID 122472102

Frequently Asked Questions

What is the IUPAC name of (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione?
The IUPAC name of (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione (CID 155148795) is (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione.
What is the SMILES notation for (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione?
The canonical SMILES for (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione is Cn1cc2c(n1)C(=O)NCCCCOC1=N[C@H](CC(=O)C=C1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione?
The InChIKey is TVRROFWCQFGNBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-28-14-19-21(27-28)23(31)24-9-2-3-10-32-20-8-7-18(29)13-17(25-20)12-15-5-4-6-16(11-15)22(30)26-19/h4-8,11,14,17H,2-3,9-10,12-13H2,1H3,(H,24,31)(H,26,30)/t17-/m0/s1.
What are the key properties of (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione?
(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione has a molecular weight of 435.48 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione is sourced from PubChem (CID 155148795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).