3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C35H29N3O5 — CID 58936545

IUPAC3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(C)ccc5n(C5C=C[C@@H](O)C5)c4c4[nH]c5ccc(OC)cc5c34)C2=O)cc1
InChIInChI=1S/C35H29N3O5/c1-18-4-13-27-25(14-18)29-31-30(34(40)37(35(31)41)17-19-5-9-22(42-2)10-6-19)28-24-16-23(43-3)11-12-26(24)36-32(28)33(29)38(27)20-7-8-21(39)15-20/h4-14,16,20-21,36,39H,15,17H2,1-3H3/t20?,21-/m1/s1
InChIKeyHCALUQIWRCVDEM-BPGUCPLFSA-N
MW571.63 g/mol
LogP6.41
Rot. Bonds5

About 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58936545) has the molecular formula C35H29N3O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58936545
Molecular FormulaC35H29N3O5
Molecular Weight571.63 g/mol
Exact Mass571.21
IUPAC Name3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(C)ccc5n(C5C=C[C@@H](O)C5)c4c4[nH]c5ccc(OC)cc5c34)C2=O)cc1
InChIInChI=1S/C35H29N3O5/c1-18-4-13-27-25(14-18)29-31-30(34(40)37(35(31)41)17-19-5-9-22(42-2)10-6-19)28-24-16-23(43-3)11-12-26(24)36-32(28)33(29)38(27)20-7-8-21(39)15-20/h4-14,16,20-21,36,39H,15,17H2,1-3H3/t20?,21-/m1/s1
InChIKeyHCALUQIWRCVDEM-BPGUCPLFSA-N
XLogP6.41
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 58936545) is 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is COc1ccc(CN2C(=O)c3c(c4c5cc(C)ccc5n(C5C=C[C@@H](O)C5)c4c4[nH]c5ccc(OC)cc5c34)C2=O)cc1.
What is the InChIKey of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is HCALUQIWRCVDEM-BPGUCPLFSA-N. The full InChI is InChI=1S/C35H29N3O5/c1-18-4-13-27-25(14-18)29-31-30(34(40)37(35(31)41)17-19-5-9-22(42-2)10-6-19)28-24-16-23(43-3)11-12-26(24)36-32(28)33(29)38(27)20-7-8-21(39)15-20/h4-14,16,20-21,36,39H,15,17H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 571.63 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-13-[(4-methoxyphenyl)methyl]-7-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).