(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

C30H33ClN4O6 — CID 170505109

IUPAC(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(Cl)cn3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C30H33ClN4O6/c1-34-16-21(31)14-24(34)30(38)35-12-11-25-23(17-35)33-29(37)18-40-26-9-5-19(13-27(26)39-2)6-10-28(36)32-15-20-3-7-22(41-25)8-4-20/h3-5,7-9,13-14,16,23,25H,6,10-12,15,17-18H2,1-2H3,(H,32,36)(H,33,37)/t23-,25-/m1/s1
InChIKeyYSAGVJXRCXXGEL-ILBGXUMGSA-N
MW581.07 g/mol
LogP3.11
Rot. Bonds2

About (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (PubChem CID 170505109) has the molecular formula C30H33ClN4O6 and a molecular weight of 581.07 g/mol. Its IUPAC name is (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

Molecular Properties

Compound Name(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
PubChem CID170505109
Molecular FormulaC30H33ClN4O6
Molecular Weight581.07 g/mol
Exact Mass580.21
IUPAC Name(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
SMILESCOc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(Cl)cn3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
InChIInChI=1S/C30H33ClN4O6/c1-34-16-21(31)14-24(34)30(38)35-12-11-25-23(17-35)33-29(37)18-40-26-9-5-19(13-27(26)39-2)6-10-28(36)32-15-20-3-7-22(41-25)8-4-20/h3-5,7-9,13-14,16,23,25H,6,10-12,15,17-18H2,1-2H3,(H,32,36)(H,33,37)/t23-,25-/m1/s1
InChIKeyYSAGVJXRCXXGEL-ILBGXUMGSA-N
XLogP3.11
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.07
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione with MolForge

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Related Compounds

(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170510865
(3R,8R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170507761
(3R,8R)-6-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;formic acid
CID 171707276
(3R,8R)-6-[4-(difluoromethoxy)benzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512330
(3R,8R)-6-(2-hydroxyethyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 171385300
(3R,8R)-6-[5-(2-aminoethyl)-2-fluorobenzoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;hydrochloride
CID 171712414
2-[(3R,8R)-14-methoxy-10,19-dioxo-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaen-6-yl]acetamide
CID 171386485
(3R,8R)-6-[3-(3,4-difluorophenyl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170508098
(3R,8R)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170505068
(3R,8R)-6-[3-(2-aminoethoxy)pyridine-2-carbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione;dihydrochloride
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(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170511968
(3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
CID 170512298

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
The IUPAC name of (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (CID 170505109) is (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.
What is the SMILES notation for (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
The canonical SMILES for (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(Cl)cn3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.
What is the InChIKey of (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
The InChIKey is YSAGVJXRCXXGEL-ILBGXUMGSA-N. The full InChI is InChI=1S/C30H33ClN4O6/c1-34-16-21(31)14-24(34)30(38)35-12-11-25-23(17-35)33-29(37)18-40-26-9-5-19(13-27(26)39-2)6-10-28(36)32-15-20-3-7-22(41-25)8-4-20/h3-5,7-9,13-14,16,23,25H,6,10-12,15,17-18H2,1-2H3,(H,32,36)(H,33,37)/t23-,25-/m1/s1.
What are the key properties of (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?
(3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione has a molecular weight of 581.07 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-6-(4-chloro-1-methylpyrrole-2-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is sourced from PubChem (CID 170505109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).