(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride

C17H22ClN5O4 — CID 154911658

IUPAC(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C17H21N5O4.ClH/c1-24-14-3-2-11-6-15(14)25-5-4-22-9-12(20-21-22)10-26-16-8-18-7-13(16)19-17(11)23;/h2-3,6,9,13,16,18H,4-5,7-8,10H2,1H3,(H,19,23);1H/t13-,16-;/m0./s1
InChIKeyHNWYVVYDGSOMKF-LINSIKMZSA-N
MW395.85 g/mol
LogP0.39
Rot. Bonds1

About (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride

(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride (PubChem CID 154911658) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride.

Molecular Properties

Compound Name(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
PubChem CID154911658
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC Name(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C17H21N5O4.ClH/c1-24-14-3-2-11-6-15(14)25-5-4-22-9-12(20-21-22)10-26-16-8-18-7-13(16)19-17(11)23;/h2-3,6,9,13,16,18H,4-5,7-8,10H2,1H3,(H,19,23);1H/t13-,16-;/m0./s1
InChIKeyHNWYVVYDGSOMKF-LINSIKMZSA-N
XLogP0.39
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,8S)-19-methoxy-6-(2-propylpentanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131914774
(4S,8S)-19-methoxy-6-[2-(4-oxo-1-pyridinyl)acetyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131892238
(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131916530
(4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131945318
(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131941728
(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131896984
(4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131890245
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-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 131942139
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
CID 131915922
(4S,8S)-6-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131945612
25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
CID 135117126
(4S,8S)-6-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-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 131915317

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride?
The IUPAC name of (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride (CID 154911658) is (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride.
What is the SMILES notation for (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride?
The canonical SMILES for (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CNC[C@@H]1NC2=O.Cl.
What is the InChIKey of (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride?
The InChIKey is HNWYVVYDGSOMKF-LINSIKMZSA-N. The full InChI is InChI=1S/C17H21N5O4.ClH/c1-24-14-3-2-11-6-15(14)25-5-4-22-9-12(20-21-22)10-26-16-8-18-7-13(16)19-17(11)23;/h2-3,6,9,13,16,18H,4-5,7-8,10H2,1H3,(H,19,23);1H/t13-,16-;/m0./s1.
What are the key properties of (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride?
(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride has a molecular weight of 395.85 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride is sourced from PubChem (CID 154911658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).