3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C26H19N3O3 — CID 67561781

IUPAC3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCn1c2ccccc2c2c3c(c4c5ccccc5n(C5C=C[C@@H](O)C5)c4c21)C(=O)NC3=O
InChIInChI=1S/C26H19N3O3/c1-28-17-8-4-2-6-15(17)19-21-22(26(32)27-25(21)31)20-16-7-3-5-9-18(16)29(24(20)23(19)28)13-10-11-14(30)12-13/h2-11,13-14,30H,12H2,1H3,(H,27,31,32)/t13?,14-/m1/s1
InChIKeyUDYFNJOOVVZXJP-ARLHGKGLSA-N
MW421.46 g/mol
LogP4.18
Rot. Bonds1

About 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 67561781) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID67561781
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCn1c2ccccc2c2c3c(c4c5ccccc5n(C5C=C[C@@H](O)C5)c4c21)C(=O)NC3=O
InChIInChI=1S/C26H19N3O3/c1-28-17-8-4-2-6-15(17)19-21-22(26(32)27-25(21)31)20-16-7-3-5-9-18(16)29(24(20)23(19)28)13-10-11-14(30)12-13/h2-11,13-14,30H,12H2,1H3,(H,27,31,32)/t13?,14-/m1/s1
InChIKeyUDYFNJOOVVZXJP-ARLHGKGLSA-N
XLogP4.18
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-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]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 67561781) is 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is Cn1c2ccccc2c2c3c(c4c5ccccc5n(C5C=C[C@@H](O)C5)c4c21)C(=O)NC3=O.
What is the InChIKey of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is UDYFNJOOVVZXJP-ARLHGKGLSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-28-17-8-4-2-6-15(17)19-21-22(26(32)27-25(21)31)20-16-7-3-5-9-18(16)29(24(20)23(19)28)13-10-11-14(30)12-13/h2-11,13-14,30H,12H2,1H3,(H,27,31,32)/t13?,14-/m1/s1.
What are the key properties of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 421.46 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 67561781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).