(4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C26H30N6O5 — CID 131917109

IUPAC(4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCCCCOc1ccccc1C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C26H30N6O5/c1-2-3-12-35-21-8-5-4-7-19(21)26(34)31-15-20-23(16-31)37-17-18-14-32(30-29-18)11-13-36-22-9-6-10-27-24(22)25(33)28-20/h4-10,14,20,23H,2-3,11-13,15-17H2,1H3,(H,28,33)/t20-,23-/m0/s1
InChIKeyKFNDACBECMCBRN-REWPJTCUSA-N
MW506.56 g/mol
LogP2.08
Rot. Bonds5

About (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131917109) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

Compound Name(4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
PubChem CID131917109
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name(4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCCCCOc1ccccc1C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C26H30N6O5/c1-2-3-12-35-21-8-5-4-7-19(21)26(34)31-15-20-23(16-31)37-17-18-14-32(30-29-18)11-13-36-22-9-6-10-27-24(22)25(33)28-20/h4-10,14,20,23H,2-3,11-13,15-17H2,1H3,(H,28,33)/t20-,23-/m0/s1
InChIKeyKFNDACBECMCBRN-REWPJTCUSA-N
XLogP2.08
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The IUPAC name of (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131917109) is (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.
What is the SMILES notation for (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The canonical SMILES for (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is CCCCOc1ccccc1C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1.
What is the InChIKey of (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The InChIKey is KFNDACBECMCBRN-REWPJTCUSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-2-3-12-35-21-8-5-4-7-19(21)26(34)31-15-20-23(16-31)37-17-18-14-32(30-29-18)11-13-36-22-9-6-10-27-24(22)25(33)28-20/h4-10,14,20,23H,2-3,11-13,15-17H2,1H3,(H,28,33)/t20-,23-/m0/s1.
What are the key properties of (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
(4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 506.56 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(2-butoxybenzoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131917109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).