3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C26H19N3O4 — CID 58936601

IUPAC3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](O)C1)C(=O)NC3=O
InChIInChI=1S/C26H19N3O4/c1-33-14-8-9-18-16(11-14)20-22-21(25(31)28-26(22)32)19-15-4-2-3-5-17(15)27-23(19)24(20)29(18)12-6-7-13(30)10-12/h2-9,11-13,27,30H,10H2,1H3,(H,28,31,32)/t12?,13-/m1/s1
InChIKeyGBPRBLDDXAGPGD-ZGTCLIOFSA-N
MW437.46 g/mol
LogP4.18
Rot. Bonds2

About 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 58936601) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID58936601
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](O)C1)C(=O)NC3=O
InChIInChI=1S/C26H19N3O4/c1-33-14-8-9-18-16(11-14)20-22-21(25(31)28-26(22)32)19-15-4-2-3-5-17(15)27-23(19)24(20)29(18)12-6-7-13(30)10-12/h2-9,11-13,27,30H,10H2,1H3,(H,28,31,32)/t12?,13-/m1/s1
InChIKeyGBPRBLDDXAGPGD-ZGTCLIOFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 58936601) is 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is COc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](O)C1)C(=O)NC3=O.
What is the InChIKey of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is GBPRBLDDXAGPGD-ZGTCLIOFSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-33-14-8-9-18-16(11-14)20-22-21(25(31)28-26(22)32)19-15-4-2-3-5-17(15)27-23(19)24(20)29(18)12-6-7-13(30)10-12/h2-9,11-13,27,30H,10H2,1H3,(H,28,31,32)/t12?,13-/m1/s1.
What are the key properties of 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-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-[(4S)-4-hydroxycyclopent-2-en-1-yl]-7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 58936601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).