3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

C26H19N3O4 — CID 58936546

IUPAC3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6ccccc6n([C@H]6C=C[C@@H](O)C6)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C26H19N3O4/c1-33-14-8-9-17-16(11-14)19-21-22(26(32)28-25(21)31)20-15-4-2-3-5-18(15)29(24(20)23(19)27-17)12-6-7-13(30)10-12/h2-9,11-13,27,30H,10H2,1H3,(H,28,31,32)/t12-,13+/m0/s1
InChIKeyIWSARLRWKJUTBO-QWHCGFSZSA-N
MW437.46 g/mol
LogP4.18
Rot. Bonds2

About 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58936546) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58936546
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6ccccc6n([C@H]6C=C[C@@H](O)C6)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C26H19N3O4/c1-33-14-8-9-17-16(11-14)19-21-22(26(32)28-25(21)31)20-15-4-2-3-5-18(15)29(24(20)23(19)27-17)12-6-7-13(30)10-12/h2-9,11-13,27,30H,10H2,1H3,(H,28,31,32)/t12-,13+/m0/s1
InChIKeyIWSARLRWKJUTBO-QWHCGFSZSA-N
XLogP4.18
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (CID 58936546) is 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is COc1ccc2[nH]c3c(c4c(c5c6ccccc6n([C@H]6C=C[C@@H](O)C6)c35)C(=O)NC4=O)c2c1.
What is the InChIKey of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is IWSARLRWKJUTBO-QWHCGFSZSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-33-14-8-9-17-16(11-14)19-21-22(26(32)28-25(21)31)20-15-4-2-3-5-18(15)29(24(20)23(19)27-17)12-6-7-13(30)10-12/h2-9,11-13,27,30H,10H2,1H3,(H,28,31,32)/t12-,13+/m0/s1.
What are the key properties of 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 437.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).