17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C32H41N5O5 — CID 123360277

IUPAC17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC1NC(=O)C(C(C)C)NC(=O)C(CC2CC2)C=Cc2ccc3ccc(nc3c2)C(C)OC(=O)C2CCCN(N2)C1=O
InChIInChI=1S/C32H41N5O5/c1-18(2)28-30(39)33-19(3)31(40)37-15-5-6-26(36-37)32(41)42-20(4)25-14-13-23-11-9-22(17-27(23)34-25)10-12-24(29(38)35-28)16-21-7-8-21/h9-14,17-21,24,26,28,36H,5-8,15-16H2,1-4H3,(H,33,39)(H,35,38)
InChIKeyCHJSMIRKXFYEMS-UHFFFAOYSA-N
MW575.71 g/mol
LogP3.42
Rot. Bonds3

About 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 123360277) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID123360277
Molecular FormulaC32H41N5O5
Molecular Weight575.71 g/mol
Exact Mass575.31
IUPAC Name17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC1NC(=O)C(C(C)C)NC(=O)C(CC2CC2)C=Cc2ccc3ccc(nc3c2)C(C)OC(=O)C2CCCN(N2)C1=O
InChIInChI=1S/C32H41N5O5/c1-18(2)28-30(39)33-19(3)31(40)37-15-5-6-26(36-37)32(41)42-20(4)25-14-13-23-11-9-22(17-27(23)34-25)10-12-24(29(38)35-28)16-21-7-8-21/h9-14,17-21,24,26,28,36H,5-8,15-16H2,1-4H3,(H,33,39)(H,35,38)
InChIKeyCHJSMIRKXFYEMS-UHFFFAOYSA-N
XLogP3.42
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Related Compounds

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
CID 72694499
(2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
CID 138507273
(2R,5S,11S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
CID 138507358
(2R,5S,11S,14S,19R,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 138507276
(2R,5S,11S,14S,22E)-19-(cyclopropylmethylsulfonyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 138507299
(2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
CID 138507293
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
CID 149440729
(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone
CID 126630610
(2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 138507304
(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
CID 123765241
(2'R,5'S,11'S,14'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 158803089
(2R,5S,11S,14S,17S,18E)-2,11-dimethyl-1'-(methyl-methylidene-oxo-λ6-sulfanyl)-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-pyrrolidine]-4,10,13,16-tetrone
CID 159069436

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 123360277) is 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC1NC(=O)C(C(C)C)NC(=O)C(CC2CC2)C=Cc2ccc3ccc(nc3c2)C(C)OC(=O)C2CCCN(N2)C1=O.
What is the InChIKey of 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is CHJSMIRKXFYEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-18(2)28-30(39)33-19(3)31(40)37-15-5-6-26(36-37)32(41)42-20(4)25-14-13-23-11-9-22(17-27(23)34-25)10-12-24(29(38)35-28)16-21-7-8-21/h9-14,17-21,24,26,28,36H,5-8,15-16H2,1-4H3,(H,33,39)(H,35,38).
What are the key properties of 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 575.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 123360277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).