3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one

C31H32N2O6 — CID 166624343

IUPAC3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
SMILESCOc1cc2c3cc1Oc1ccc(O)c(c1)C(=O)NCCCOc1cccc(c1)C2N(C(=O)CC1CC1)CC3
InChIInChI=1S/C31H32N2O6/c1-37-27-18-24-20-10-12-33(29(35)14-19-6-7-19)30(24)21-4-2-5-22(15-21)38-13-3-11-32-31(36)25-17-23(8-9-26(25)34)39-28(27)16-20/h2,4-5,8-9,15-19,30,34H,3,6-7,10-14H2,1H3,(H,32,36)
InChIKeyMNNBRSOBCZSEHZ-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.98
Rot. Bonds3

About 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one

3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one (PubChem CID 166624343) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

Compound Name3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
PubChem CID166624343
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
SMILESCOc1cc2c3cc1Oc1ccc(O)c(c1)C(=O)NCCCOc1cccc(c1)C2N(C(=O)CC1CC1)CC3
InChIInChI=1S/C31H32N2O6/c1-37-27-18-24-20-10-12-33(29(35)14-19-6-7-19)30(24)21-4-2-5-22(15-21)38-13-3-11-32-31(36)25-17-23(8-9-26(25)34)39-28(27)16-20/h2,4-5,8-9,15-19,30,34H,3,6-7,10-14H2,1H3,(H,32,36)
InChIKeyMNNBRSOBCZSEHZ-UHFFFAOYSA-N
XLogP4.98
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one with MolForge

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Related Compounds

3-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
CID 166617688
15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131890543
3-(cyclopropanecarbonyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411728
3-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169417393
15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
CID 166623383
3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 170512391
3-[3-(aminomethyl)benzoyl]-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131927885
15-hydroxy-3-[4-(morpholine-4-carbonyl)benzoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131945700
15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620645
3-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166615506
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510661
9-methoxy-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411715

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?
The IUPAC name of 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one (CID 166624343) is 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one.
What is the SMILES notation for 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?
The canonical SMILES for 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one is COc1cc2c3cc1Oc1ccc(O)c(c1)C(=O)NCCCOc1cccc(c1)C2N(C(=O)CC1CC1)CC3.
What is the InChIKey of 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?
The InChIKey is MNNBRSOBCZSEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-37-27-18-24-20-10-12-33(29(35)14-19-6-7-19)30(24)21-4-2-5-22(15-21)38-13-3-11-32-31(36)25-17-23(8-9-26(25)34)39-28(27)16-20/h2,4-5,8-9,15-19,30,34H,3,6-7,10-14H2,1H3,(H,32,36).
What are the key properties of 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one?
3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one has a molecular weight of 528.61 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 166624343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).